PubChemLite - Schembl4131668 (C35H34N4O4)

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)OCC(=O)N7CCCC7

InChI

InChI=1S/C35H34N4O4/c40-33(38-17-4-5-18-38)22-43-28-10-6-7-23(20-28)29-14-11-24-19-25(12-15-30(24)36-29)34-37-31-21-26(35(41)42)13-16-32(31)39(34)27-8-2-1-3-9-27/h6-7,10-16,19-21,27H,1-5,8-9,17-18,22H2,(H,41,42)

InChIKey

GOHVOALGKHJIJT-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)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]+	575.26528	234.7
[M+Na]+	597.24722	236.5
[M-H]-	573.25072	244.7
[M+NH4]+	592.29182	235.3
[M+K]+	613.22116	229.0
[M+H-H2O]+	557.25526	220.5
[M+HCOO]-	619.25620	242.1
[M+CH3COO]-	633.27185	238.0
[M+Na-2H]-	595.23267	227.4
[M]+	574.25745	231.0
[M]-	574.25855	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.26528

234.7

[M+Na]+

597.24722

236.5

[M-H]-

573.25072

244.7

[M+NH4]+

592.29182

235.3

[M+K]+

613.22116

229.0

[M+H-H2O]+

557.25526

220.5

[M+HCOO]-

619.25620

242.1

[M+CH3COO]-

633.27185

238.0

[M+Na-2H]-

595.23267

227.4

[M]+

574.25745

231.0

[M]-

574.25855

231.0

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

Schembl4131668

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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