CID 86290155

(25r)-3-oxocholest-4-en-26-al

Structural Information

Molecular Formula
C27H42O2
SMILES
C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C=O
InChI
InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16-19,22-25H,5-15H2,1-4H3/t18-,19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
BGGFPZPRXRJKGG-LUZKGJLSSA-N
Compound name
(2R,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

398.31848 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.32576 205.2
[M+Na]+ 421.30770 212.7
[M+NH4]+ 416.35230 216.5
[M+K]+ 437.28164 202.5
[M-H]- 397.31120 207.3
[M+Na-2H]- 419.29315 205.6
[M]+ 398.31793 207.0
[M]- 398.31903 207.0
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.