CID 53477905

5b-cholestan-7a-ol-3-one

Structural Information

Molecular Formula
C27H46O2
SMILES
CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2[C@H](CC4[C@@]3(CCC(=O)C4)C)O)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/h17-19,21-25,29H,6-16H2,1-5H3/t18?,19?,21?,22?,23?,24-,25?,26-,27+/m0/s1
InChIKey
HWOOALPDOJHOPO-SENDYOAPSA-N
Compound name
(7S,10S,13R)-7-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

402.3498 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.357076 207.3
[M+Na]+ 425.339018 208.4
[M-H]- 401.342524 208.5
[M+NH4]+ 420.383623 226.2
[M+K]+ 441.312958 202.2
[M+H-H2O]+ 385.347060 201.2
[M+HCOO]- 447.348001 210.3
[M+CH3COO]- 461.363651 228.4
[M+Na-2H]- 423.324466 200.2
[M]+ 402.34925142 199.9
[M]- 402.35034858 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.