CID 5283895

3a,4b,7a,12a-tetrahydroxy-5b-cholanoic acid

Structural Information

Molecular Formula
C24H40O6
SMILES
C[C@H](CCC(=O)O)[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]([C@@H]4O)O)C)O)O)C
InChI
InChI=1S/C24H40O6/c1-12(4-7-20(28)29)13-5-6-14-21-15(11-19(27)24(13,14)3)23(2)9-8-17(25)22(30)16(23)10-18(21)26/h12-19,21-22,25-27,30H,4-11H2,1-3H3,(H,28,29)/t12-,13-,14+,15+,16-,17-,18-,19+,21+,22-,23-,24-/m1/s1
InChIKey
WGGZRKVUOFMQHM-HPJHAEAHSA-N
Compound name
(4R)-4-[(3R,4R,5S,7R,8R,9S,10R,12S,13R,14S,17R)-3,4,7,12-tetrahydroxy-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
3
Annotation Hits

0
References

5
Patents

424.2825 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.28978 204.6
[M+Na]+ 447.27172 206.5
[M-H]- 423.27522 201.4
[M+NH4]+ 442.31632 220.0
[M+K]+ 463.24566 201.5
[M+H-H2O]+ 407.27976 201.5
[M+HCOO]- 469.28070 203.1
[M+CH3COO]- 483.29635 223.3
[M+Na-2H]- 445.25717 198.6
[M]+ 424.28195 196.8
[M]- 424.28305 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

patents stripe