CID 5283892

Bitocholic acid

Structural Information

Molecular Formula
C24H40O5
SMILES
C[C@H](C[C@H](C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C24H40O5/c1-13(10-20(26)22(28)29)17-6-7-18-16-5-4-14-11-15(25)8-9-23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1
InChIKey
JVQJVQQIJKFTBS-OIQRMTBLSA-N
Compound name
(2R,4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

408.28757 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.29485 202.8
[M+Na]+ 431.27679 203.3
[M-H]- 407.28029 200.4
[M+NH4]+ 426.32139 219.0
[M+K]+ 447.25073 198.6
[M+H-H2O]+ 391.28483 199.0
[M+HCOO]- 453.28577 201.8
[M+CH3COO]- 467.30142 221.0
[M+Na-2H]- 429.26224 196.5
[M]+ 408.28702 193.6
[M]- 408.28812 193.6
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