Prednisone(53-03-2) MS
Product NamePrednisone
CAS53-03-2
Molecular FormulaC21H26O5
Molecular Weight358.43
InChIInChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
InChIKey XOFYZVNMUHMLCC-ZPOLXVRWSA-N
SmilesC1(=O)C=C2[C@](C)(C=C1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1=O)(C)[C@@](O)(C(=O)CO)CC3)CC2
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MassMS-NW-7130 17alpha,21-dihydroxy-1,4-pregnadiene-3,11,20-trione C21H26O5 (Mass of molecular ion: 358)
Source Temperature: 220 °C Sample Temperature: 210 °C Direct, 75 eV
14.0 1.9 15.0 2.5 17.0 4.7 18.0 17.9 26.0 1.4 27.0 12.5 28.0 11.2 29.0 24.0 30.0 13.1 31.0 21.6 32.0 4.0 38.0 1.1 39.0 19.9 40.0 5.0 41.0 35.7 42.0 9.7 43.0 29.9 44.0 1.9 45.0 1.9 50.0 2.5 51.0 9.4 52.0 5.0 53.0 18.6 54.0 2.9 55.0 21.5 56.0 1.9 57.0 4.3 58.0 1.9 60.0 7.8 62.0 1.4 63.0 5.6 64.0 2.9 65.0 15.2 66.0 5.0 67.0 16.5 68.0 6.4 69.0 12.2 70.0 2.1 71.0 4.4 73.0 1.3 74.0 1.2 75.0 2.0 76.0 2.9 77.0 30.2 78.0 9.4 79.0 23.2 80.0 4.7 81.0 13.3 82.0 3.7 83.0 4.5 84.0 1.9 85.0 2.5 86.0 1.7 87.0 2.0 88.0 1.4 89.0 4.4 90.0 2.3 91.0 56.7 92.0 13.3 93.0 20.7 94.0 5.9 94.5 1.4 95.0 13.8 96.0 4.3 97.0 11.3 98.0 2.5 99.0 2.6 100.0 1.4 101.0 2.8 102.0 3.0 103.0 8.6 104.0 4.3 105.0 18.6 106.0 5.7 106.5 1.2 107.0 17.4 107.5 1.1 108.0 8.4 109.0 8.5 110.0 6.0 111.0 6.3 112.0 1.6 113.0 2.5 114.0 2.0 115.0 22.7 116.0 10.9 117.0 21.5 118.0 4.7 119.0 9.1 120.0 7.8 121.0 100.0 122.0 24.8 123.0 8.6 124.0 2.6 125.0 2.8 126.0 2.1 127.0 7.2 128.0 13.5 129.0 13.2 130.0 5.6 131.0 29.8 132.0 14.0 133.0 17.3 134.0 22.8 135.0 22.0 136.0 5.1 137.0 3.7 138.0 2.0 139.0 11.4 140.0 2.2 141.0 9.6 142.0 4.9 143.0 7.8 144.0 7.1 145.0 25.2 146.0 14.8 147.0 51.2 148.0 9.3 149.0 4.5 150.0 2.0 151.0 2.7 152.0 5.2 153.0 4.8 154.0 2.1 155.0 4.5 156.0 3.5 157.0 9.0 158.0 14.4 159.0 39.9 160.0 49.1 161.0 29.0 162.0 4.8 163.0 4.5 164.0 1.8 165.0 5.6 166.0 2.3 167.0 2.5 168.0 2.6 169.0 5.1 170.0 3.6 171.0 15.9 172.0 8.2 173.0 13.9 174.0 5.1 175.0 4.0 176.0 2.8 177.0 4.0 178.0 3.0 179.0 3.4 180.0 1.6 181.0 4.0 182.0 3.0 183.0 5.6 184.0 11.1 185.0 15.3 186.0 18.2 187.0 22.0 188.0 6.6 189.0 9.5 190.0 2.5 191.0 3.2 192.0 1.5 193.0 2.1 194.0 2.3 195.0 4.7 196.0 3.3 197.0 6.9 198.0 5.0 199.0 14.3 200.0 6.7 201.0 5.4 202.0 6.6 203.0 3.4 204.0 1.5 205.0 2.7 206.0 3.1 207.0 3.0 208.0 4.0 209.0 6.7 210.0 5.1 211.0 9.6 212.0 6.5 213.0 11.5 214.0 5.0 215.0 4.1 216.0 1.8 217.0 1.3 218.0 1.3 219.0 5.8 220.0 2.6 221.0 7.1 222.0 6.7 223.0 31.3 224.0 9.7 225.0 8.9 226.0 10.3 227.0 10.6 228.0 6.8 229.0 4.4 230.0 2.2 231.0 2.3 232.0 2.2 233.0 2.1 234.0 2.0 235.0 3.8 236.0 5.6 237.0 12.1 238.0 12.8 239.0 14.3 240.0 6.8 241.0 13.8 242.0 7.4 243.0 3.1 244.0 2.8 245.0 2.9 246.0 2.7 247.0 5.1 248.0 2.7 249.0 3.9 250.0 2.2 251.0 3.6 252.0 3.9 253.0 10.1 254.0 16.3 255.0 38.5 256.0 17.4 257.0 5.6 258.0 2.4 259.0 2.5 260.0 3.6 261.0 3.1 262.0 9.1 263.0 7.4 264.0 4.3 265.0 6.5 266.0 3.3 267.0 3.6 268.0 1.8 269.0 3.6 270.0 7.3 271.0 3.6 272.0 2.5 273.0 1.3 274.0 2.9 275.0 1.3 276.0 1.2 277.0 1.6 278.0 1.1 279.0 2.4 280.0 7.5 281.0 10.5 282.0 4.6 283.0 5.0 284.0 2.8 285.0 2.1 286.0 1.1 291.0 1.0 292.0 3.1 293.0 2.1 294.0 1.4 295.0 1.9 296.0 1.0 297.0 2.2 298.0 30.4 299.0 32.2 300.0 11.5 301.0 2.6 309.0 2.7 310.0 5.2 311.0 12.7 312.0 4.8 313.0 3.6 314.0 1.2 322.0 1.1 325.0 1.1 326.0 5.0 327.0 1.6 328.0 31.7 329.0 8.6 330.0 2.9 340.0 5.9 341.0 1.6 342.0 1.8 343.0 1.0 358.0 27.0 359.0 7.0 360.0 1.5
KBr disc
nujol mull
