CID 465689

Cholic acid trisulfate

Structural Information

Molecular Formula
C24H40O14S3
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](C4)OS(=O)(=O)O)C)OS(=O)(=O)O)OS(=O)(=O)O)C
InChI
InChI=1S/C24H40O14S3/c1-13(4-7-21(25)26)16-5-6-17-22-18(12-20(24(16,17)3)38-41(33,34)35)23(2)9-8-15(36-39(27,28)29)10-14(23)11-19(22)37-40(30,31)32/h13-20,22H,4-12H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKey
BPLISKQNKOOMGO-OELDTZBJSA-N
Compound name
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-trisulfooxy-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

2
References

4
Patents

648.158 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.16528 223.6
[M+Na]+ 671.14722 218.2
[M-H]- 647.15072 215.1
[M+NH4]+ 666.19182 227.7
[M+K]+ 687.12116 219.4
[M+H-H2O]+ 631.15526 225.5
[M+HCOO]- 693.15620 207.7
[M+CH3COO]- 707.17185 251.1
[M+Na-2H]- 669.13267 219.6
[M]+ 648.15745 228.8
[M]- 648.15855 228.8
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