PubChemLite - Chembl1778480 (C31H32N4O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)NC1=CC=C(C=C1)/C=C/C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5

InChI

InChI=1S/C31H32N4O5/c1-31(2,30(39)32-23-12-8-20(9-13-23)10-15-27(36)37)34-29(38)21-11-14-26-25(18-21)33-28(22-16-17-40-19-22)35(26)24-6-4-3-5-7-24/h8-19,24H,3-7H2,1-2H3,(H,32,39)(H,34,38)(H,36,37)/b15-10+

InChIKey

SMBXWOORSXECLT-XNTDXEJSSA-N

Compound name

(E)-3-[4-[[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic 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]+	541.24452	227.0
[M+Na]+	563.22646	228.0
[M-H]-	539.22996	237.3
[M+NH4]+	558.27106	229.8
[M+K]+	579.20040	224.4
[M+H-H2O]+	523.23450	217.1
[M+HCOO]-	585.23544	240.4
[M+CH3COO]-	599.25109	249.9
[M+Na-2H]-	561.21191	224.2
[M]+	540.23669	226.0
[M]-	540.23779	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.24452

227.0

[M+Na]+

563.22646

228.0

[M-H]-

539.22996

237.3

[M+NH4]+

558.27106

229.8

[M+K]+

579.20040

224.4

[M+H-H2O]+

523.23450

217.1

[M+HCOO]-

585.23544

240.4

[M+CH3COO]-

599.25109

249.9

[M+Na-2H]-

561.21191

224.2

[M]+

540.23669

226.0

[M]-

540.23779

226.0

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

Chembl1778480

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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