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]+ 433.33125 211.4
[M+Na]+ 455.31319 213.8
[M-H]- 431.31669 210.7
[M+NH4]+ 450.35779 228.0
[M+K]+ 471.28713 208.0
[M+H-H2O]+ 415.32123 207.1
[M+HCOO]- 477.32217 212.6
[M+CH3COO]- 491.33782 228.9
[M+Na-2H]- 453.29864 207.7
[M]+ 432.32342 206.0
[M]- 432.32452 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