PubChemLite - Schembl4118736 (C36H38N4O3)

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(=CC=C6)OCCCN7CCCC7

InChI

InChI=1S/C36H38N4O3/c41-36(42)28-14-17-34-33(24-28)38-35(40(34)29-9-2-1-3-10-29)27-13-16-32-26(22-27)12-15-31(37-32)25-8-6-11-30(23-25)43-21-7-20-39-18-4-5-19-39/h6,8,11-17,22-24,29H,1-5,7,9-10,18-21H2,(H,41,42)

InChIKey

VSBNMNFZYQQZFP-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]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]+	575.30168	237.6
[M+Na]+	597.28362	239.5
[M-H]-	573.28712	247.2
[M+NH4]+	592.32822	238.5
[M+K]+	613.25756	230.6
[M+H-H2O]+	557.29166	222.7
[M+HCOO]-	619.29260	245.3
[M+CH3COO]-	633.30825	240.6
[M+Na-2H]-	595.26907	230.3
[M]+	574.29385	234.0
[M]-	574.29495	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.30168

237.6

[M+Na]+

597.28362

239.5

[M-H]-

573.28712

247.2

[M+NH4]+

592.32822

238.5

[M+K]+

613.25756

230.6

[M+H-H2O]+

557.29166

222.7

[M+HCOO]-

619.29260

245.3

[M+CH3COO]-

633.30825

240.6

[M+Na-2H]-

595.26907

230.3

[M]+

574.29385

234.0

[M]-

574.29495

234.0

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

Schembl4118736

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe