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]+ 451.34181 209.1
[M+Na]+ 473.32375 212.1
[M+NH4]+ 468.36835 217.1
[M+K]+ 489.29769 207.2
[M-H]- 449.32725 207.0
[M+Na-2H]- 471.30920 205.6
[M]+ 450.33398 208.7
[M]- 450.33508 208.7
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

No patent data available for this compound.