PubChemLite - Schembl4124809 (C35H29N3O3)

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=CC=C(C=C6)OC7=CC=CC=C7

InChI

InChI=1S/C35H29N3O3/c39-35(40)26-15-20-33-32(22-26)37-34(38(33)27-7-3-1-4-8-27)25-14-19-31-24(21-25)13-18-30(36-31)23-11-16-29(17-12-23)41-28-9-5-2-6-10-28/h2,5-6,9-22,27H,1,3-4,7-8H2,(H,39,40)

InChIKey

WXFZVEMBKBJFQL-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(4-phenoxyphenyl)quinolin-6-yl]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]+	540.22818	231.7
[M+Na]+	562.21012	236.1
[M-H]-	538.21362	242.6
[M+NH4]+	557.25472	233.2
[M+K]+	578.18406	227.0
[M+H-H2O]+	522.21816	215.9
[M+HCOO]-	584.21910	242.4
[M+CH3COO]-	598.23475	236.1
[M+Na-2H]-	560.19557	229.9
[M]+	539.22035	228.6
[M]-	539.22145	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.22818

231.7

[M+Na]+

562.21012

236.1

[M-H]-

538.21362

242.6

[M+NH4]+

557.25472

233.2

[M+K]+

578.18406

227.0

[M+H-H2O]+

522.21816

215.9

[M+HCOO]-

584.21910

242.4

[M+CH3COO]-

598.23475

236.1

[M+Na-2H]-

560.19557

229.9

[M]+

539.22035

228.6

[M]-

539.22145

228.6

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

Schembl4124809

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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