CHOLESTEROL-5ALPHA,6ALPHA-EPOXIDE(1250-95-9) MS
Product NameCHOLESTEROL-5ALPHA,6ALPHA-EPOXIDE
CAS1250-95-9
Molecular FormulaC27H46O2
Molecular Weight402.65
InChIInChI=1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/s3
InChIKey PRYIJAGAEJZDBO-BKVPMDHRNA-N
Smiles[C@]123C[C@H](CC[C@]1(C)[C@@]1([H])CC[C@]4(C)[C@H](CC[C@@]4([H])[C@]1([H])C[C@@H]2O3)[C@H](C)CCCC(C)C)O |&1:0,2,5,7,11,13,16,18,21,23,r|
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MassMS-IW-2135 5,6alpha-epoxy-5alpha-cholestan-3beta-ol C27H46O2 (Mass of molecular ion: 402)
Source Temperature: 180 °C Sample Temperature: 170 °C Direct, 75 eV
17.0 1.7 18.0 8.6 27.0 3.7 28.0 1.8 29.0 12.2 39.0 3.5 40.0 1.0 41.0 36.1 42.0 3.4 43.0 57.3 44.0 2.3 45.0 1.0 53.0 6.6 54.0 1.8 55.0 55.2 56.0 5.2 57.0 40.3 58.0 2.1 65.0 2.9 66.0 2.0 67.0 31.0 68.0 9.8 69.0 34.9 70.0 3.7 71.0 20.3 72.0 1.4 77.0 9.7 78.0 2.4 79.0 27.9 80.0 7.1 81.0 52.6 82.0 11.2 83.0 24.1 84.0 2.9 85.0 6.1 91.0 23.6 92.0 7.3 93.0 45.5 94.0 20.7 95.0 62.0 96.0 12.3 97.0 15.5 98.0 1.9 99.0 1.9 103.0 1.4 104.0 1.5 105.0 27.7 106.0 9.6 107.0 43.5 108.0 26.0 109.0 35.9 110.0 10.0 111.0 14.1 112.0 2.0 113.0 2.3 114.0 14.6 115.0 3.1 116.0 1.4 117.0 7.5 118.0 13.3 119.0 22.3 120.0 48.1 121.0 37.2 122.0 41.6 123.0 43.3 124.0 9.6 125.0 5.6 126.0 1.7 127.0 2.7 128.0 9.4 129.0 5.2 130.0 2.6 131.0 14.1 132.0 5.7 133.0 27.6 134.0 18.4 135.0 44.6 136.0 22.9 137.0 13.2 138.0 7.9 139.0 8.8 140.0 13.1 141.0 23.2 142.0 4.7 143.0 9.8 144.0 5.3 145.0 17.9 146.0 6.5 147.0 19.3 148.0 10.7 149.0 43.4 150.0 9.6 151.0 16.1 152.0 6.9 153.0 2.9 154.0 6.0 155.0 3.7 156.0 3.0 157.0 11.2 158.0 9.2 159.0 17.4 160.0 6.5 161.0 19.3 162.0 7.9 163.0 24.8 164.0 11.5 165.0 6.7 166.0 1.9 167.0 1.9 168.0 1.2 169.0 3.3 170.0 2.1 171.0 7.7 172.0 3.9 173.0 11.6 174.0 5.0 175.0 16.7 176.0 7.1 177.0 12.1 178.0 4.5 179.0 5.7 180.0 3.1 181.0 2.2 182.0 1.0 183.0 4.0 184.0 2.0 185.0 8.8 186.0 3.7 187.0 9.1 188.0 3.1 189.0 7.3 190.0 6.9 191.0 9.5 192.0 3.7 193.0 12.2 194.0 4.0 195.0 1.9 196.0 1.0 197.0 5.3 198.0 2.4 199.0 8.4 200.0 3.3 201.0 9.0 202.0 3.0 203.0 8.4 204.0 3.3 205.0 5.3 206.0 10.4 207.0 5.1 208.0 1.3 209.0 1.0 211.0 15.7 212.0 5.1 213.0 7.4 214.0 2.2 215.0 7.5 216.0 4.3 217.0 12.2 218.0 4.4 219.0 8.8 220.0 4.3 221.0 1.5 225.0 3.0 226.0 4.0 227.0 11.9 228.0 3.1 229.0 15.0 230.0 6.1 231.0 8.0 232.0 3.2 233.0 7.1 234.0 3.2 235.0 1.8 239.0 1.6 241.0 1.1 243.0 5.3 244.0 5.5 245.0 17.2 246.0 8.5 247.0 25.3 248.0 9.8 249.0 8.0 250.0 1.8 251.0 1.8 253.0 10.9 254.0 2.6 255.0 2.9 256.0 1.0 257.0 2.3 258.0 1.5 259.0 4.0 260.0 5.0 261.0 21.6 262.0 10.3 263.0 4.1 264.0 3.5 265.0 1.0 269.0 1.8 270.0 1.8 271.0 20.2 272.0 5.1 273.0 6.9 274.0 6.0 275.0 11.8 276.0 4.4 277.0 2.7 281.0 1.2 285.0 1.2 286.0 1.1 287.0 3.3 288.0 7.8 289.0 12.1 290.0 5.4 291.0 6.5 292.0 1.5 299.0 3.7 300.0 1.9 301.0 4.1 302.0 1.8 303.0 4.9 304.0 2.5 311.0 1.1 313.0 2.5 314.0 1.7 315.0 1.9 316.0 1.1 317.0 3.3 318.0 1.8 325.0 2.7 326.0 3.5 327.0 3.6 328.0 1.8 329.0 3.9 330.0 2.7 331.0 29.9 332.0 8.3 333.0 1.4 340.0 3.5 341.0 4.3 342.0 3.0 343.0 3.9 344.0 2.5 345.0 3.6 346.0 1.3 351.0 14.1 352.0 4.5 353.0 2.5 355.0 4.0 356.0 5.2 357.0 2.8 358.0 23.9 359.0 9.8 360.0 2.1 366.0 18.9 367.0 6.9 368.0 5.5 369.0 26.3 370.0 8.2 371.0 4.1 372.0 1.6 373.0 2.7 374.0 2.5 382.0 2.1 383.0 1.5 384.0 78.8 385.0 24.7 386.0 9.5 387.0 9.7 388.0 5.0 389.0 1.3 400.0 8.5 401.0 2.4 402.0 100.0 403.0 30.1 404.0 5.0
in CDCl3
KBr disc
nujol mull
