PubChemLite - Schembl4124520 (C29H24Cl2N4O2)

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)Cl)N)Cl

InChI

InChI=1S/C29H24Cl2N4O2/c30-21-13-19(14-22(31)27(21)32)24-9-6-16-12-17(7-10-23(16)33-24)28-34-25-15-18(29(36)37)8-11-26(25)35(28)20-4-2-1-3-5-20/h6-15,20H,1-5,32H2,(H,36,37)

InChIKey

HRYWUPTTYMIPRB-UHFFFAOYSA-N

Compound name

2-[2-(4-amino-3,5-dichlorophenyl)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]+	531.13488	226.1
[M+Na]+	553.11682	235.0
[M-H]-	529.12032	234.1
[M+NH4]+	548.16142	231.0
[M+K]+	569.09076	225.0
[M+H-H2O]+	513.12486	213.5
[M+HCOO]-	575.12580	229.4
[M+CH3COO]-	589.14145	231.8
[M+Na-2H]-	551.10227	223.0
[M]+	530.12705	227.4
[M]-	530.12815	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.13488

226.1

[M+Na]+

553.11682

235.0

[M-H]-

529.12032

234.1

[M+NH4]+

548.16142

231.0

[M+K]+

569.09076

225.0

[M+H-H2O]+

513.12486

213.5

[M+HCOO]-

575.12580

229.4

[M+CH3COO]-

589.14145

231.8

[M+Na-2H]-

551.10227

223.0

[M]+

530.12705

227.4

[M]-

530.12815

227.4

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

Schembl4124520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe