CID 56927970

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

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CC[C@@H](C(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/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey
LFFHZNXDGBQZCO-GXKBHXPCSA-N
Compound name
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-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
4
Annotation Hits

0
References

10
Patents

416.32904 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 208.8
[M+Na]+ 439.31826 210.0
[M-H]- 415.32176 209.1
[M+NH4]+ 434.36286 226.3
[M+K]+ 455.29220 204.4
[M+H-H2O]+ 399.32630 203.5
[M+HCOO]- 461.32724 210.9
[M+CH3COO]- 475.34289 228.9
[M+Na-2H]- 437.30371 201.7
[M]+ 416.32849 202.2
[M]- 416.32959 202.2
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