PubChemLite - Elobixibat (C36H45N3O7S2)

Structural Information

Molecular Formula

SMILES

CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)N[C@H](C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC

InChI

InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1

InChIKey

XFLQIRAKKLNXRQ-UUWRZZSWSA-N

Compound name

2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic 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]+	696.27718	260.4
[M+Na]+	718.25912	257.1
[M-H]-	694.26262	264.3
[M+NH4]+	713.30372	259.9
[M+K]+	734.23306	258.6
[M+H-H2O]+	678.26716	250.7
[M+HCOO]-	740.26810	261.9
[M+CH3COO]-	754.28375	272.0
[M+Na-2H]-	716.24457	259.0
[M]+	695.26935	263.3
[M]-	695.27045	263.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

696.27718

260.4

[M+Na]+

718.25912

257.1

[M-H]-

694.26262

264.3

[M+NH4]+

713.30372

259.9

[M+K]+

734.23306

258.6

[M+H-H2O]+

678.26716

250.7

[M+HCOO]-

740.26810

261.9

[M+CH3COO]-

754.28375

272.0

[M+Na-2H]-

716.24457

259.0

[M]+

695.26935

263.3

[M]-

695.27045

263.3

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

Elobixibat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe