CID 131769842

3alpha,7alpha,12alpha,25-tetrahydroxy-5beta-cholestane-24-one

Structural Information

Molecular Formula
C27H46O5
SMILES
C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@H]2[C@@]1([C@@H](C[C@@H]3[C@@H]2[C@H](C[C@@H]4[C@]3(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H46O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h15-21,23-24,28-29,31-32H,6-14H2,1-5H3/t15-,16-,17+,18-,19-,20-,21+,23-,24-,26-,27-/m1/s1
InChIKey
CFVCOEMVLNMDAX-AHYZLEOVSA-N
Compound name
(6R)-2-hydroxy-2-methyl-6-[(3S,5R,7S,8S,9R,10R,12R,13R,14R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.33453 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.341806 214.4
[M+Na]+ 473.323748 214.9
[M-H]- 449.327254 211.8
[M+NH4]+ 468.368353 229.3
[M+K]+ 489.297688 210.1
[M+H-H2O]+ 433.331790 211.3
[M+HCOO]- 495.332731 211.7
[M+CH3COO]- 509.348381 230.6
[M+Na-2H]- 471.309196 209.0
[M]+ 450.33398142 206.9
[M]- 450.33507858 206.9
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

No patent data available for this compound.