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
2
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 207.2
[M+Na]+ 455.31319 212.6
[M+NH4]+ 450.35779 216.4
[M+K]+ 471.28713 205.7
[M-H]- 431.31669 206.6
[M+Na-2H]- 453.29864 205.7
[M]+ 432.32342 207.8
[M]- 432.32452 207.8
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