PubChemLite - Eluxadoline (C32H35N5O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C[C@@H](C(=O)N(CC2=CC(=C(C=C2)OC)C(=O)O)[C@@H](C)C3=NC=C(N3)C4=CC=CC=C4)N)C)C(=O)N

InChI

InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1

InChIKey

QFNHIDANIVGXPE-FNZWTVRRSA-N

Compound name

5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic 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]+	570.27108	237.3
[M+Na]+	592.25302	237.7
[M-H]-	568.25652	245.8
[M+NH4]+	587.29762	237.0
[M+K]+	608.22696	234.9
[M+H-H2O]+	552.26106	225.7
[M+HCOO]-	614.26200	251.9
[M+CH3COO]-	628.27765	265.3
[M+Na-2H]-	590.23847	228.7
[M]+	569.26325	237.2
[M]-	569.26435	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.27108

237.3

[M+Na]+

592.25302

237.7

[M-H]-

568.25652

245.8

[M+NH4]+

587.29762

237.0

[M+K]+

608.22696

234.9

[M+H-H2O]+

552.26106

225.7

[M+HCOO]-

614.26200

251.9

[M+CH3COO]-

628.27765

265.3

[M+Na-2H]-

590.23847

228.7

[M]+

569.26325

237.2

[M]-

569.26435

237.2

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

Eluxadoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe