CID 5284062

5beta-cholane-3alpha,12alpha,24-triol

Structural Information

Molecular Formula
C24H42O3
SMILES
C[C@H](CCCO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C24H42O3/c1-15(5-4-12-25)19-8-9-20-18-7-6-16-13-17(26)10-11-23(16,2)21(18)14-22(27)24(19,20)3/h15-22,25-27H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
InChIKey
RPHJWYNFTCSHCD-GOZZBPKESA-N
Compound name
(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

378.3134 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.32068 199.4
[M+Na]+ 401.30262 201.0
[M-H]- 377.30612 198.5
[M+NH4]+ 396.34722 218.0
[M+K]+ 417.27656 194.6
[M+H-H2O]+ 361.31066 194.1
[M+HCOO]- 423.31160 201.5
[M+CH3COO]- 437.32725 217.2
[M+Na-2H]- 399.28807 194.6
[M]+ 378.31285 190.6
[M]- 378.31395 190.6
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