CID 53481636

1b,3a,7b-trihydroxy-5b-cholanoic acid

Structural Information

Molecular Formula
C24H40O6
SMILES
C[C@]12CCC3C(C1CCC2[C@@H](CCCC(=O)O)O)[C@H](CC4[C@@]3([C@@H](C[C@H](C4)O)O)C)O
InChI
InChI=1S/C24H40O6/c1-23-9-8-17-22(16(23)7-6-15(23)18(26)4-3-5-21(29)30)19(27)11-13-10-14(25)12-20(28)24(13,17)2/h13-20,22,25-28H,3-12H2,1-2H3,(H,29,30)/t13?,14-,15?,16?,17?,18+,19-,20+,22?,23+,24-/m0/s1
InChIKey
TVLHFFLEOSSHFT-QVLZICSDSA-N
Compound name
(5R)-5-hydroxy-5-[(1R,3S,7S,10S,13S)-1,3,7-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]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.2825 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.28978 202.2
[M+Na]+ 447.27172 205.2
[M+NH4]+ 442.31632 210.0
[M+K]+ 463.24566 200.3
[M-H]- 423.27522 199.9
[M+Na-2H]- 445.25717 198.1
[M]+ 424.28195 201.5
[M]- 424.28305 201.5
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.