CID 5284060

5beta-cholane-3alpha,7alpha,24-triol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
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

literature stripe

Patent stripe

patents stripe