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]+ 425.289776 205.0
[M+Na]+ 447.271718 206.0
[M-H]- 423.275224 201.5
[M+NH4]+ 442.316323 220.2
[M+K]+ 463.245658 201.0
[M+H-H2O]+ 407.279760 201.5
[M+HCOO]- 469.280701 203.6
[M+CH3COO]- 483.296351 221.8
[M+Na-2H]- 445.257166 199.5
[M]+ 424.28195142 196.8
[M]- 424.28304858 196.8
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.