CID 132637

3-hydroxycholest-8(14),24-dien-15-one

Structural Information

Molecular Formula
C27H42O2
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O
InChI
InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h7,18-20,22-23,28H,6,8-16H2,1-5H3/t18-,19+,20+,22+,23-,26+,27-/m1/s1
InChIKey
ZAQVWQHOVZZEEC-GGVPDPBRSA-N
Compound name
(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

398.31848 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.32576 204.6
[M+Na]+ 421.30770 211.8
[M+NH4]+ 416.35230 215.5
[M+K]+ 437.28164 202.2
[M-H]- 397.31120 206.2
[M+Na-2H]- 419.29315 204.2
[M]+ 398.31793 206.1
[M]- 398.31903 206.1
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