PubChemLite - Schembl13904537 (C36H28ClN3O4)

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)O)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C36H28ClN3O4/c37-26-12-6-21(7-13-26)28-14-8-24(35(41)42)19-29(28)31-16-9-22-18-23(10-15-30(22)38-31)34-39-32-20-25(36(43)44)11-17-33(32)40(34)27-4-2-1-3-5-27/h6-20,27H,1-5H2,(H,41,42)(H,43,44)

InChIKey

NTVZXDAZLWEDPF-UHFFFAOYSA-N

Compound name

2-[2-[5-carboxy-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]+	602.18408	242.7
[M+Na]+	624.16602	248.1
[M-H]-	600.16952	252.9
[M+NH4]+	619.21062	242.3
[M+K]+	640.13996	239.1
[M+H-H2O]+	584.17406	228.0
[M+HCOO]-	646.17500	246.6
[M+CH3COO]-	660.19065	246.2
[M+Na-2H]-	622.15147	238.0
[M]+	601.17625	242.5
[M]-	601.17735	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.18408

242.7

[M+Na]+

624.16602

248.1

[M-H]-

600.16952

252.9

[M+NH4]+

619.21062

242.3

[M+K]+

640.13996

239.1

[M+H-H2O]+

584.17406

228.0

[M+HCOO]-

646.17500

246.6

[M+CH3COO]-

660.19065

246.2

[M+Na-2H]-

622.15147

238.0

[M]+

601.17625

242.5

[M]-

601.17735

242.5

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

Schembl13904537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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