3alpha-Hydroxy-7-oxo-5beta-cholanic Acid(4651-67-6) MS
Product Name3alpha-Hydroxy-7-oxo-5beta-cholanic Acid
CAS4651-67-6
Molecular FormulaC24H38O4
Molecular Weight390.56
InChIInChI=1/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/s3
InChIKey DXOCDBGWDZAYRQ-QHVQYUNXNA-N
SmilesC(O)(=O)CC[C@H]([C@@H]1[C@@]2(C)CC[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])CC(=O)[C@@]3([H])[C@]2([H])CC1)C |&1:5,6,7,11,13,17,20,25,27,r|
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MassMS-IW-8123 3alpha-hydroxy-7-oxo-5beta-cholan-24-oic acid C24H38O4 (Mass of molecular ion: 390)
Source Temperature: 200 °C Sample Temperature: 180 °C Direct, 75 eV
17.0 2.5 18.0 11.7 26.0 1.6 27.0 7.3 28.0 5.9 29.0 13.4 31.0 2.0 39.0 11.0 40.0 2.4 41.0 39.5 42.0 4.4 43.0 22.9 44.0 1.9 45.0 3.9 50.0 1.4 51.0 3.3 52.0 1.6 53.0 14.4 54.0 4.4 55.0 62.6 56.0 4.3 57.0 8.1 58.0 1.0 59.0 5.8 60.0 4.1 63.0 1.7 65.0 8.1 66.0 3.7 67.0 39.9 68.0 12.8 69.0 20.8 70.0 3.1 71.0 4.9 73.0 2.6 74.0 1.2 76.0 1.0 77.0 23.1 78.0 5.7 79.0 48.7 80.0 11.2 81.0 50.8 82.0 11.7 83.0 18.1 84.0 5.0 85.0 7.4 87.0 1.2 89.0 2.2 91.0 47.2 92.0 11.6 93.0 63.4 94.0 36.3 95.0 51.6 96.0 9.7 97.0 9.3 98.0 2.0 99.0 3.9 101.0 8.8 102.0 2.1 103.0 4.8 104.0 2.7 105.0 40.6 106.0 14.3 107.0 43.5 108.0 19.5 109.0 30.8 110.0 7.3 111.0 5.4 112.0 1.7 113.0 1.9 114.0 1.7 115.0 9.4 116.0 3.9 117.0 13.3 118.0 10.7 119.0 33.3 120.0 13.3 121.0 35.7 122.0 17.0 123.0 15.9 124.0 6.8 125.0 5.6 126.0 1.6 127.0 6.2 128.0 9.2 129.0 12.6 130.0 5.7 131.0 23.2 132.0 12.3 133.0 32.0 134.0 16.7 135.0 34.3 136.0 18.9 137.0 13.2 138.0 7.9 139.0 4.3 140.0 4.6 141.0 10.5 142.0 6.7 143.0 18.6 144.0 11.7 145.0 32.0 146.0 13.2 147.0 31.0 148.0 20.3 149.0 16.1 150.0 27.5 151.0 13.2 152.0 5.2 153.0 6.1 154.0 3.8 155.0 12.1 156.0 7.7 157.0 25.2 158.0 14.7 159.0 30.6 160.0 12.9 161.0 26.2 162.0 14.4 163.0 24.0 164.0 7.6 165.0 8.4 166.0 3.5 167.0 4.8 168.0 3.1 169.0 18.3 170.0 8.5 171.0 29.8 172.0 13.2 173.0 15.0 174.0 9.7 175.0 13.5 176.0 11.2 177.0 27.9 178.0 10.2 179.0 11.3 180.0 5.9 181.0 28.1 182.0 6.7 183.0 12.9 184.0 9.1 185.0 16.8 186.0 6.6 187.0 12.9 188.0 4.7 189.0 13.8 190.0 6.5 191.0 6.9 192.0 4.3 193.0 5.3 194.0 33.9 195.0 25.9 196.0 7.5 197.0 25.1 198.0 9.1 199.0 17.8 200.0 8.0 201.0 12.4 202.0 6.7 203.0 8.1 204.0 3.7 205.0 5.7 206.0 3.2 207.0 20.3 208.0 6.7 209.0 12.4 210.0 9.5 211.0 53.0 212.0 17.5 213.0 12.6 214.0 5.8 215.0 12.9 216.0 6.9 217.0 16.1 218.0 15.0 219.0 8.7 220.0 11.3 221.0 6.0 222.0 2.8 223.0 4.5 224.0 3.1 225.0 12.8 226.0 23.7 227.0 14.5 228.0 5.7 229.0 21.5 230.0 9.8 231.0 12.9 232.0 9.9 233.0 6.0 234.0 4.8 235.0 22.6 236.0 7.1 237.0 5.5 238.0 3.3 239.0 13.0 240.0 5.8 241.0 4.0 242.0 6.7 243.0 9.3 244.0 15.2 245.0 19.0 246.0 6.5 247.0 15.9 248.0 9.0 249.0 8.4 250.0 3.8 251.0 5.0 252.0 3.8 253.0 57.0 254.0 14.4 255.0 4.6 256.0 2.9 257.0 6.6 258.0 7.0 259.0 4.5 260.0 27.8 261.0 13.5 262.0 10.6 263.0 9.8 264.0 4.7 265.0 3.8 266.0 2.2 267.0 2.2 268.0 1.2 269.0 4.2 270.0 2.3 271.0 27.5 272.0 8.2 273.0 2.9 274.0 6.3 275.0 3.0 276.0 5.4 277.0 3.1 278.0 100.0 279.0 38.9 280.0 10.0 281.0 8.8 282.0 4.0 283.0 2.6 284.0 1.6 285.0 1.9 286.0 3.4 287.0 4.1 288.0 7.8 289.0 24.3 290.0 7.8 291.0 2.1 292.0 1.0 293.0 2.2 294.0 1.6 295.0 2.6 296.0 1.2 297.0 4.3 298.0 5.6 299.0 14.3 300.0 28.0 301.0 7.6 302.0 3.6 303.0 4.1 304.0 2.0 308.0 2.0 311.0 3.6 312.0 3.8 313.0 12.5 314.0 5.6 315.0 4.0 316.0 2.3 317.0 1.9 318.0 4.3 319.0 1.9 320.0 1.1 321.0 11.6 322.0 3.4 325.0 1.5 326.0 3.2 327.0 1.1 328.0 1.0 329.0 2.1 330.0 1.4 331.0 3.2 332.0 1.0 334.0 1.0 335.0 1.1 336.0 4.8 337.0 3.4 339.0 44.2 340.0 11.9 341.0 2.3 343.0 1.1 344.0 2.1 353.0 1.8 354.0 62.2 355.0 20.1 356.0 4.6 357.0 34.5 358.0 9.2 359.0 1.6 372.0 80.5 373.0 23.8 374.0 4.5 375.0 1.3 390.0 41.9 391.0 12.6 392.0 2.1
in DMSO-d6
KBr disc
nujol mull
