CID 54187257

25-hydroxycholest-1,4-dien-3-one

Structural Information

Molecular Formula
C27H42O2
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C
InChI
InChI=1S/C27H42O2/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/h12,15,17-18,21-24,29H,6-11,13-14,16H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey
PFXYJIRDMVQBGX-REEZCCHISA-N
Compound name
(8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

398.31848 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.32576 202.9
[M+Na]+ 421.30770 210.7
[M+NH4]+ 416.35230 214.1
[M+K]+ 437.28164 201.3
[M-H]- 397.31120 204.5
[M+Na-2H]- 419.29315 204.3
[M]+ 398.31793 204.7
[M]- 398.31903 204.7
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