PubChemLite - Schembl13904454 (C38H32ClN5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=C(C=CC(=C6)C(=O)NCC(=O)N)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C38H32ClN5O4/c39-27-12-6-22(7-13-27)29-14-8-25(37(46)41-21-35(40)45)19-30(29)32-16-9-23-18-24(10-15-31(23)42-32)36-43-33-20-26(38(47)48)11-17-34(33)44(36)28-4-2-1-3-5-28/h6-20,28H,1-5,21H2,(H2,40,45)(H,41,46)(H,47,48)

InChIKey

ZEHLOKMVPIDBDF-UHFFFAOYSA-N

Compound name

2-[2-[5-[(2-amino-2-oxoethyl)carbamoyl]-2-(4-chlorophenyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic 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]+	658.22158	250.5
[M+Na]+	680.20352	253.5
[M-H]-	656.20702	261.2
[M+NH4]+	675.24812	247.7
[M+K]+	696.17746	245.7
[M+H-H2O]+	640.21156	236.0
[M+HCOO]-	702.21250	256.1
[M+CH3COO]-	716.22815	252.9
[M+Na-2H]-	678.18897	246.6
[M]+	657.21375	249.9
[M]-	657.21485	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.22158

250.5

[M+Na]+

680.20352

253.5

[M-H]-

656.20702

261.2

[M+NH4]+

675.24812

247.7

[M+K]+

696.17746

245.7

[M+H-H2O]+

640.21156

236.0

[M+HCOO]-

702.21250

256.1

[M+CH3COO]-

716.22815

252.9

[M+Na-2H]-

678.18897

246.6

[M]+

657.21375

249.9

[M]-

657.21485

249.9

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

Schembl13904454

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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