PubChemLite - Taurolithocholic acid (C26H45NO5S)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C

InChI

InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

InChIKey

QBYUNVOYXHFVKC-GBURMNQMSA-N

Compound name

2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	484.30913	213.2
[M+Na]+	506.29107	212.2
[M-H]-	482.29457	211.6
[M+NH4]+	501.33567	227.6
[M+K]+	522.26501	208.0
[M+H-H2O]+	466.29911	209.6
[M+HCOO]-	528.30005	210.6
[M+CH3COO]-	542.31570	235.9
[M+Na-2H]-	504.27652	211.7
[M]+	483.30130	209.2
[M]-	483.30240	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.30913

213.2

[M+Na]+

506.29107

212.2

[M-H]-

482.29457

211.6

[M+NH4]+

501.33567

227.6

[M+K]+

522.26501

208.0

[M+H-H2O]+

466.29911

209.6

[M+HCOO]-

528.30005

210.6

[M+CH3COO]-

542.31570

235.9

[M+Na-2H]-

504.27652

211.7

[M]+

483.30130

209.2

[M]-

483.30240

209.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Taurolithocholic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe