PubChemLite - Schembl4119941 (C36H35ClN4O3)

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)C(=O)N(C6CCCCC6)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C36H35ClN4O3/c37-26-14-16-29(17-15-26)40(27-7-3-1-4-8-27)35(42)31-19-11-23-21-24(12-18-30(23)38-31)34-39-32-22-25(36(43)44)13-20-33(32)41(34)28-9-5-2-6-10-28/h11-22,27-28H,1-10H2,(H,43,44)

InChIKey

WETDHZDZKCCQAU-UHFFFAOYSA-N

Compound name

2-[2-[(4-chlorophenyl)-cyclohexylcarbamoyl]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]+	607.24703	241.0
[M+Na]+	629.22897	242.0
[M-H]-	605.23247	251.5
[M+NH4]+	624.27357	240.8
[M+K]+	645.20291	234.1
[M+H-H2O]+	589.23701	225.5
[M+HCOO]-	651.23795	243.8
[M+CH3COO]-	665.25360	243.4
[M+Na-2H]-	627.21442	235.5
[M]+	606.23920	236.8
[M]-	606.24030	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.24703

241.0

[M+Na]+

629.22897

242.0

[M-H]-

605.23247

251.5

[M+NH4]+

624.27357

240.8

[M+K]+

645.20291

234.1

[M+H-H2O]+

589.23701

225.5

[M+HCOO]-

651.23795

243.8

[M+CH3COO]-

665.25360

243.4

[M+Na-2H]-

627.21442

235.5

[M]+

606.23920

236.8

[M]-

606.24030

236.8

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

Schembl4119941

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe