CID 10386423

7-keto-5alpha-cholestan-3beta-ol

Structural Information

Molecular Formula
C27H46O2
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-23,25,28H,6-16H2,1-5H3/t18-,19-,20+,21-,22+,23+,25+,26+,27-/m1/s1
InChIKey
QIHXSWPLWOYYST-WIQRBZPFSA-N
Compound name
(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

402.3498 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 206.5
[M+Na]+ 425.33902 212.8
[M+NH4]+ 420.38362 217.7
[M+K]+ 441.31296 203.5
[M-H]- 401.34252 208.2
[M+Na-2H]- 423.32447 205.4
[M]+ 402.34925 207.9
[M]- 402.35035 207.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe