CID 129075

3,25-dihydroxycholest-8(14)-en-15-one

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCCC(C)(C)O)C1CC(=O)C2=C3CCC4CC(CC[C@@]4([C@H]3CC[C@]12C)C)O
InChI
InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)22-16-23(29)24-20-9-8-18-15-19(28)10-13-26(18,4)21(20)11-14-27(22,24)5/h17-19,21-22,28,30H,6-16H2,1-5H3/t17-,18?,19?,21+,22?,26+,27-/m1/s1
InChIKey
DXYFRJNQUITWCN-ZYBCSFLZSA-N
Compound name
(9R,10S,13R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-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

2
References

4
Patents

416.32904 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 205.6
[M+Na]+ 439.31826 211.8
[M+NH4]+ 434.36286 215.8
[M+K]+ 455.29220 203.7
[M-H]- 415.32176 206.0
[M+Na-2H]- 437.30371 205.1
[M]+ 416.32849 206.7
[M]- 416.32959 206.7
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

No patent data available for this compound.