Cortisone acetate(50-04-4) Raman
Product NameCortisone acetate
CAS50-04-4
Molecular FormulaC23H30O6
Molecular Weight402.48
InChIInChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
InChIKey ITRJWOMZKQRYTA-RFZYENFJSA-N
SmilesC1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1=O)(C)[C@@](O)(C(=O)COC(C)=O)CC3)CC2
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MassMS2004-02326WA 21-acetoxy-17alpha-hydroxy-4-pregnene-3,11,20-trione C23H30O6 (Mass of molecular ion: 402)
Source Temperature: 250 °C Sample Temperature: 170 °C Direct, 70 eV
15.0 1.2 27.0 2.0 28.0 3.1 29.0 5.5 30.0 1.7 31.0 1.6 39.0 4.1 40.0 1.1 41.0 15.9 42.0 4.3 43.0 87.1 44.0 2.1 45.0 1.1 51.0 1.3 52.0 1.0 53.0 8.1 54.0 1.2 55.0 14.0 57.0 2.4 60.0 1.2 65.0 5.7 66.0 2.3 67.0 13.0 68.0 3.4 69.0 7.7 70.0 1.2 71.0 2.4 73.0 2.7 74.0 1.9 77.0 18.5 78.0 4.9 79.0 23.4 80.0 3.7 81.0 11.5 82.0 2.1 83.0 5.1 85.0 1.2 87.0 2.7 91.0 39.6 92.0 6.3 93.0 19.3 94.0 4.2 95.0 11.6 96.0 4.4 97.0 12.4 98.0 1.3 99.0 1.9 101.0 1.2 102.0 1.4 103.0 5.1 104.0 2.9 105.0 30.4 106.0 6.9 107.0 19.5 108.0 7.2 109.0 16.1 110.0 6.0 111.0 4.8 115.0 6.8 116.0 3.4 117.0 12.5 118.0 4.1 119.0 17.7 120.0 7.5 121.0 67.6 122.0 100.0 123.0 37.2 124.0 12.6 125.0 3.6 126.0 1.2 127.0 2.3 128.0 5.7 129.0 9.1 130.0 3.9 131.0 13.6 132.0 4.2 133.0 21.7 134.0 16.9 135.0 34.4 136.0 39.0 137.0 14.1 138.0 2.8 139.0 4.2 141.0 3.5 142.0 2.9 143.0 9.7 144.0 4.6 145.0 15.9 146.0 8.9 147.0 33.7 148.0 14.3 149.0 16.4 150.0 5.1 151.0 3.5 152.0 1.8 153.0 2.4 154.0 1.2 155.0 4.0 156.0 2.0 157.0 6.9 158.0 4.0 159.0 18.2 160.0 11.5 161.0 41.3 162.0 16.9 163.0 40.6 164.0 6.8 165.0 5.2 166.0 3.1 167.0 2.5 168.0 1.5 169.0 4.2 170.0 2.4 171.0 8.6 172.0 5.6 173.0 16.0 174.0 8.5 175.0 13.1 176.0 4.6 177.0 12.3 178.0 3.9 179.0 8.2 180.0 1.9 181.0 3.2 182.0 1.7 183.0 5.9 184.0 3.1 185.0 8.0 186.0 6.1 187.0 12.2 188.0 7.8 189.0 18.8 190.0 5.6 191.0 7.4 192.0 3.2 193.0 3.1 194.0 1.9 195.0 9.5 196.0 3.0 197.0 8.2 198.0 3.8 199.0 7.8 200.0 4.4 201.0 9.5 202.0 8.9 203.0 6.0 204.0 3.2 205.0 3.5 206.0 1.4 207.0 4.6 208.0 2.3 209.0 5.1 210.0 2.7 211.0 7.0 212.0 3.6 213.0 9.1 214.0 5.8 215.0 10.8 216.0 4.3 217.0 2.7 218.0 2.0 219.0 2.9 220.0 2.9 221.0 4.5 222.0 2.1 223.0 8.6 224.0 3.3 225.0 15.5 226.0 5.8 227.0 8.2 228.0 5.8 229.0 9.0 230.0 7.9 231.0 5.0 232.0 1.6 233.0 1.2 235.0 2.5 236.0 1.6 237.0 7.3 238.0 10.1 239.0 13.1 240.0 5.4 241.0 17.0 242.0 7.9 243.0 23.7 244.0 28.7 245.0 10.1 246.0 2.7 247.0 1.5 249.0 1.8 250.0 2.1 251.0 5.7 252.0 2.2 253.0 7.1 254.0 5.0 255.0 40.4 256.0 32.5 257.0 52.6 258.0 23.4 259.0 10.2 260.0 2.0 261.0 1.3 263.0 3.8 264.0 1.8 265.0 5.8 266.0 2.8 267.0 4.1 268.0 3.5 269.0 4.3 270.0 1.8 271.0 4.9 272.0 56.6 273.0 19.1 274.0 5.8 275.0 1.5 277.0 1.0 278.0 1.8 279.0 2.0 281.0 10.7 282.0 4.7 283.0 10.4 284.0 4.2 285.0 6.2 286.0 6.5 287.0 3.6 288.0 1.0 291.0 1.5 294.0 2.0 295.0 2.0 296.0 8.8 297.0 7.8 298.0 2.8 299.0 15.4 300.0 19.5 301.0 57.7 302.0 14.2 303.0 2.6 306.0 1.1 309.0 7.6 310.0 2.0 311.0 3.8 312.0 7.2 313.0 8.0 314.0 23.3 315.0 28.8 316.0 6.0 317.0 2.5 324.0 9.4 325.0 3.0 326.0 2.0 327.0 8.1 328.0 3.3 329.0 2.7 330.0 24.5 331.0 6.4 332.0 5.5 333.0 1.1 341.0 1.0 342.0 76.9 343.0 22.6 344.0 6.3 345.0 2.1 354.0 1.2 356.0 1.7 357.0 1.0 359.0 1.6 360.0 5.2 361.0 1.2 371.0 1.5 372.0 18.4 373.0 5.3 374.0 10.5 375.0 2.5 402.0 45.2 403.0 12.7 404.0 2.3
in CDCl3
KBr disc
nujol mull
