CID 56927971

(24s)-7alpha,12alpha,24-trihydroxycholest-4-en-3-one

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C
InChI
InChI=1S/C27H44O4/c1-15(2)22(29)9-6-16(3)19-7-8-20-25-21(14-24(31)27(19,20)5)26(4)11-10-18(28)12-17(26)13-23(25)30/h12,15-16,19-25,29-31H,6-11,13-14H2,1-5H3/t16-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
JZKUXZQOULZTIJ-SNRWSJROSA-N
Compound name
(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3
Patents

432.32397 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.331246 210.8
[M+Na]+ 455.313188 212.3
[M-H]- 431.316694 210.0
[M+NH4]+ 450.357793 227.2
[M+K]+ 471.287128 207.0
[M+H-H2O]+ 415.321230 206.4
[M+HCOO]- 477.322171 211.5
[M+CH3COO]- 491.337821 230.3
[M+Na-2H]- 453.298636 203.4
[M]+ 432.32342142 204.5
[M]- 432.32451858 204.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.