CID 155486795

25-hydroxycholestan-3-one

Structural Information

Molecular Formula
C27H46O2
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(=O)C4)C)C
InChI
InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h18-19,21-24,29H,6-17H2,1-5H3/t18-,19?,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey
AFBVMKBXEPWMLL-HGUAUECJSA-N
Compound name
(8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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
1
Annotation Hits

0
References

0
Patents

402.3498 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.35708 205.2
[M+Na]+ 425.33902 211.1
[M+NH4]+ 420.38362 216.3
[M+K]+ 441.31296 202.2
[M-H]- 401.34252 206.4
[M+Na-2H]- 423.32447 204.9
[M]+ 402.34925 206.5
[M]- 402.35035 206.5
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

No patent data available for this compound.