CID 15231300

3,24-dihydroxycholest-8(14)-en-15-one

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCC(C(C)C)O)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O
InChI
InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)22-15-24(30)25-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h16-19,21-23,28-29H,6-15H2,1-5H3/t17-,18+,19+,21+,22-,23?,26+,27-/m1/s1
InChIKey
JHMBRHJGBMZVML-MOTDRCRLSA-N
Compound name
(3S,5S,9R,10S,13R,17R)-3-hydroxy-17-[(2R)-5-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

1
References

4
Patents

416.32904 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 207.0
[M+Na]+ 439.31826 212.7
[M+NH4]+ 434.36286 217.1
[M+K]+ 455.29220 205.0
[M-H]- 415.32176 207.6
[M+Na-2H]- 437.30371 205.6
[M]+ 416.32849 207.9
[M]- 416.32959 207.9
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