PubChemLite - Schembl13905165 (C34H28ClN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C2=C(C=C(C=C2)C(=O)O)N=C1C3=CC4=C(C=C3)N=C(C=C4)C5=C(C=CC(=C5)OC)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C34H28ClN3O3/c1-20(2)19-38-32-15-8-24(34(39)40)17-31(32)37-33(38)23-7-13-29-22(16-23)6-14-30(36-29)28-18-26(41-3)11-12-27(28)21-4-9-25(35)10-5-21/h4-18,20H,19H2,1-3H3,(H,39,40)

InChIKey

GXPRWFPSCBXVNX-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-(2-methylpropyl)benzimidazole-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]+	562.18923	240.4
[M+Na]+	584.17117	249.2
[M-H]-	560.17467	250.1
[M+NH4]+	579.21577	243.6
[M+K]+	600.14511	240.1
[M+H-H2O]+	544.17921	226.5
[M+HCOO]-	606.18015	249.2
[M+CH3COO]-	620.19580	246.2
[M+Na-2H]-	582.15662	237.1
[M]+	561.18140	247.1
[M]-	561.18250	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.18923

240.4

[M+Na]+

584.17117

249.2

[M-H]-

560.17467

250.1

[M+NH4]+

579.21577

243.6

[M+K]+

600.14511

240.1

[M+H-H2O]+

544.17921

226.5

[M+HCOO]-

606.18015

249.2

[M+CH3COO]-

620.19580

246.2

[M+Na-2H]-

582.15662

237.1

[M]+

561.18140

247.1

[M]-

561.18250

247.1

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

Schembl13905165

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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