CID 5284267

7alpha,25-dihydroxy-4-cholesten-3-one

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
InChI
InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h15,17,20-24,29-30H,6-14,16H2,1-5H3/t17-,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKey
POUKDTOWHPHYQU-HENOKILYSA-N
Compound name
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-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

2
References

23
Patents

416.32904 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 205.6
[M+Na]+ 439.31826 211.8
[M+NH4]+ 434.36286 215.8
[M+K]+ 455.29220 203.7
[M-H]- 415.32176 206.0
[M+Na-2H]- 437.30371 205.1
[M]+ 416.32849 206.7
[M]- 416.32959 206.7
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