CID 657107

5beta-cholane-3alpha,7alpha,12alpha-triol

Structural Information

Molecular Formula
C24H42O3
SMILES
CCC[C@@H](C)[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/C24H42O3/c1-5-6-14(2)17-7-8-18-22-19(13-21(27)24(17,18)4)23(3)10-9-16(25)11-15(23)12-20(22)26/h14-22,25-27H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
InChIKey
PFZUIDNKXWIWBG-YHEMGIGTSA-N
Compound name
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

378.3134 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.32068 198.8
[M+Na]+ 401.30262 201.3
[M-H]- 377.30612 198.2
[M+NH4]+ 396.34722 217.7
[M+K]+ 417.27656 195.0
[M+H-H2O]+ 361.31066 194.0
[M+HCOO]- 423.31160 200.8
[M+CH3COO]- 437.32725 218.5
[M+Na-2H]- 399.28807 193.5
[M]+ 378.31285 190.4
[M]- 378.31395 190.4
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