7-oxocholest-5-en-3-beta-yl acetate(809-51-8) IR1
Product Name7-oxocholest-5-en-3-beta-yl acetate
CAS809-51-8
Molecular FormulaC29H46O3
Molecular Weight442.68
InChIInChI=1/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-25,27H,7-16H2,1-6H3/t19-,22+,23-,24+,25+,27+,28+,29-/s3
InChIKey PMBSWZWCNKVWLV-MTSWCIIENA-N
SmilesO=C1C=C2C[C@@H](OC(=O)C)CC[C@]2(C)[C@@]2([H])CC[C@@]3([C@@]([H])([C@H](C)CCCC(C)C)CC[C@@]3([H])[C@]12[H])C |&1:5,12,14,18,19,21,31,33,r|
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MassMS-IW-2442 7-oxo-5-cholesten-3beta-yl acetate C29H46O3 (Mass of molecular ion: 442)
Source Temperature: 210 °C Sample Temperature: 170 °C Direct, 75 eV
29.0 2.3 41.0 7.4 43.0 15.2 45.0 2.9 53.0 1.3 55.0 9.1 57.0 6.2 60.0 2.7 67.0 5.5 69.0 5.7 71.0 2.9 77.0 2.7 79.0 5.8 80.0 1.0 81.0 9.9 82.0 1.1 83.0 3.1 91.0 8.7 92.0 1.4 93.0 7.8 94.0 1.7 95.0 6.5 97.0 1.9 105.0 6.2 106.0 2.1 107.0 7.2 108.0 2.5 109.0 5.3 111.0 1.2 115.0 1.3 117.0 2.2 119.0 4.5 120.0 1.1 121.0 4.2 122.0 1.0 123.0 1.7 128.0 1.4 129.0 2.3 130.0 1.0 131.0 2.8 132.0 2.0 133.0 4.4 134.0 9.9 135.0 6.4 136.0 2.2 137.0 1.0 141.0 1.8 142.0 1.1 143.0 1.9 144.0 1.1 145.0 5.0 146.0 2.1 147.0 4.0 148.0 2.0 149.0 1.5 155.0 1.1 157.0 2.8 158.0 2.9 159.0 12.5 160.0 3.5 161.0 21.1 162.0 3.9 163.0 1.9 171.0 1.9 172.0 1.1 173.0 7.9 174.0 76.3 175.0 14.4 176.0 2.6 183.0 1.7 185.0 1.9 187.0 18.8 188.0 3.5 189.0 1.7 193.0 2.5 195.0 1.0 197.0 1.4 199.0 2.1 201.0 1.8 206.0 1.6 207.0 1.0 211.0 1.9 212.0 1.2 213.0 2.3 214.0 1.7 215.0 2.0 219.0 1.2 227.0 4.6 228.0 2.5 229.0 4.7 230.0 1.1 241.0 2.2 242.0 2.7 243.0 1.2 255.0 1.1 269.0 15.7 270.0 3.5 297.0 1.3 340.0 2.3 348.0 1.1 364.0 1.2 366.0 3.7 367.0 9.6 368.0 3.7 369.0 1.1 380.0 1.6 382.0 100.0 383.0 30.3 384.0 7.7 385.0 1.4
KBr disc
nujol mull
