Cholesteryl heptanoate(1182-07-6) MS
Product NameCholesteryl heptanoate
CAS1182-07-6
Molecular FormulaC34H58O2
Molecular Weight498.82
InChIInChI=1/C34H58O2/c1-7-8-9-10-14-32(35)36-27-19-21-33(5)26(23-27)15-16-28-30-18-17-29(25(4)13-11-12-24(2)3)34(30,6)22-20-31(28)33/h15,24-25,27-31H,7-14,16-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,33+,34-/s3
InChIKey KXWDMNPRHKRGKB-IOFXJBFFNA-N
Smiles[C@@]12([H])CC=C3C[C@@H](OC(=O)CCCCCC)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CCCC(C)C |&1:0,6,18,20,24,26,29,31,r|
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MassMS2003-01593WA 5-cholesten-3beta-yl heptanoate C34H58O2 (Mass of molecular ion: 498)
Source Temperature: 250 °C Sample Temperature: 45 °C Direct, 70 eV
18.0 1.1 28.0 1.5 29.0 1.1 41.0 3.3 43.0 11.8 55.0 5.2 57.0 6.2 67.0 3.8 69.0 4.8 71.0 3.4 79.0 3.4 81.0 10.7 82.0 1.1 83.0 3.3 85.0 2.1 91.0 4.3 92.0 1.3 93.0 6.3 94.0 1.8 95.0 8.4 97.0 2.0 105.0 7.3 106.0 2.8 107.0 8.1 108.0 3.0 109.0 5.2 111.0 1.5 113.0 2.1 117.0 2.3 118.0 1.6 119.0 5.5 120.0 6.2 121.0 6.7 122.0 1.7 123.0 2.5 129.0 1.3 131.0 4.8 132.0 1.5 133.0 6.6 134.0 2.0 135.0 5.1 136.0 1.1 137.0 1.2 143.0 4.1 144.0 1.8 145.0 12.3 146.0 4.7 147.0 17.0 148.0 4.0 149.0 3.6 157.0 2.5 158.0 2.5 159.0 6.4 160.0 4.9 161.0 5.5 162.0 1.6 163.0 2.6 171.0 1.5 173.0 2.8 174.0 1.2 175.0 1.8 185.0 1.7 187.0 1.2 193.0 1.1 199.0 2.0 200.0 1.2 201.0 1.8 205.0 2.3 206.0 1.9 213.0 6.7 214.0 2.1 215.0 1.5 227.0 1.0 228.0 2.0 229.0 1.5 245.0 1.6 246.0 1.7 247.0 12.6 248.0 3.0 255.0 9.6 256.0 2.2 259.0 1.5 260.0 11.9 261.0 3.8 274.0 1.2 283.0 1.2 326.0 2.0 353.0 15.2 354.0 4.4 366.0 1.2 367.0 1.4 368.0 100.0 369.0 32.3 370.0 5.2
KBr disc
nujol mull
