PubChemLite - 7-oxotaurolithocholate (C26H43NO6S)

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

InChI

InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1

InChIKey

QNRIYEYAHVEGQJ-SWQVIYSDSA-N

Compound name

2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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]+	498.28838	214.0
[M+Na]+	520.27032	213.7
[M-H]-	496.27382	212.6
[M+NH4]+	515.31492	227.8
[M+K]+	536.24426	209.9
[M+H-H2O]+	480.27836	210.9
[M+HCOO]-	542.27930	211.7
[M+CH3COO]-	556.29495	238.9
[M+Na-2H]-	518.25577	212.8
[M]+	497.28055	211.3
[M]-	497.28165	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.28838

214.0

[M+Na]+

520.27032

213.7

[M-H]-

496.27382

212.6

[M+NH4]+

515.31492

227.8

[M+K]+

536.24426

209.9

[M+H-H2O]+

480.27836

210.9

[M+HCOO]-

542.27930

211.7

[M+CH3COO]-

556.29495

238.9

[M+Na-2H]-

518.25577

212.8

[M]+

497.28055

211.3

[M]-

497.28165

211.3

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

7-oxotaurolithocholate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe