PubChemLite - Schembl13904625 (C41H32ClN3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=CC(=C(N=C5C=C4)C6=CC=CC=C6C7=CC=C(C=C7)Cl)C8=CC=CC=C8

InChI

InChI=1S/C41H32ClN3O2/c42-31-19-15-27(16-20-31)33-13-7-8-14-34(33)39-35(26-9-3-1-4-10-26)24-30-23-28(17-21-36(30)43-39)40-44-37-25-29(41(46)47)18-22-38(37)45(40)32-11-5-2-6-12-32/h1,3-4,7-10,13-25,32H,2,5-6,11-12H2,(H,46,47)

InChIKey

NUHMWLYBAUUEHY-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)phenyl]-3-phenylquinolin-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]+	634.22558	255.4
[M+Na]+	656.20752	260.5
[M-H]-	632.21102	268.2
[M+NH4]+	651.25212	253.7
[M+K]+	672.18146	249.2
[M+H-H2O]+	616.21556	237.6
[M+HCOO]-	678.21650	260.0
[M+CH3COO]-	692.23215	258.0
[M+Na-2H]-	654.19297	250.2
[M]+	633.21775	253.4
[M]-	633.21885	253.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.22558

255.4

[M+Na]+

656.20752

260.5

[M-H]-

632.21102

268.2

[M+NH4]+

651.25212

253.7

[M+K]+

672.18146

249.2

[M+H-H2O]+

616.21556

237.6

[M+HCOO]-

678.21650

260.0

[M+CH3COO]-

692.23215

258.0

[M+Na-2H]-

654.19297

250.2

[M]+

633.21775

253.4

[M]-

633.21885

253.4

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

Schembl13904625

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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