CID 5284265

7alpha,12alpha,25-trihydroxycholest-4-en-3-one

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](CCCC(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/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h13,16,19-24,29-31H,6-12,14-15H2,1-5H3/t16-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey
FQABTKAQUPNRDK-RIOWZCLJSA-N
Compound name
(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-17-[(2R)-6-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

7
Patents

432.32397 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.331246 211.4
[M+Na]+ 455.313188 213.8
[M-H]- 431.316694 210.7
[M+NH4]+ 450.357793 228.0
[M+K]+ 471.287128 208.0
[M+H-H2O]+ 415.321230 207.1
[M+HCOO]- 477.322171 212.6
[M+CH3COO]- 491.337821 228.9
[M+Na-2H]- 453.298636 207.7
[M]+ 432.32342142 206.0
[M]- 432.32451858 206.0
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

patents stripe