PubChemLite - Linerixibat (C28H38N2O7S)

Structural Information

Molecular Formula

SMILES

CCCC[C@@]1(CS(=O)(=O)C2=C(C=C(C(=C2)CNC(CC(=O)O)CC(=O)O)OC)[C@H](N1)C3=CC=CC=C3)CC

InChI

InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)/t27-,28-/m1/s1

InChIKey

CZGVOBIGEBDYTP-VSGBNLITSA-N

Compound name

3-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepin-8-yl]methylamino]pentanedioic 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]+	547.24728	226.0
[M+Na]+	569.22922	226.3
[M-H]-	545.23272	227.3
[M+NH4]+	564.27382	231.3
[M+K]+	585.20316	227.8
[M+H-H2O]+	529.23726	218.4
[M+HCOO]-	591.23820	231.1
[M+CH3COO]-	605.25385	244.3
[M+Na-2H]-	567.21467	223.7
[M]+	546.23945	227.3
[M]-	546.24055	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.24728

226.0

[M+Na]+

569.22922

226.3

[M-H]-

545.23272

227.3

[M+NH4]+

564.27382

231.3

[M+K]+

585.20316

227.8

[M+H-H2O]+

529.23726

218.4

[M+HCOO]-

591.23820

231.1

[M+CH3COO]-

605.25385

244.3

[M+Na-2H]-

567.21467

223.7

[M]+

546.23945

227.3

[M]-

546.24055

227.3

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

Linerixibat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe