PubChemLite - Schembl13904488 (C37H31ClN4O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC(=C(C=C1)C2=CC=C(C=C2)Cl)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C37H31ClN4O3/c1-39-36(43)25-9-15-29(22-7-13-27(38)14-8-22)30(20-25)32-17-10-23-19-24(11-16-31(23)40-32)35-41-33-21-26(37(44)45)12-18-34(33)42(35)28-5-3-2-4-6-28/h7-21,28H,2-6H2,1H3,(H,39,43)(H,44,45)

InChIKey

STOHBULMKCKTMF-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]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]+	615.21578	247.2
[M+Na]+	637.19772	252.1
[M-H]-	613.20122	258.3
[M+NH4]+	632.24232	246.9
[M+K]+	653.17166	242.8
[M+H-H2O]+	597.20576	232.0
[M+HCOO]-	659.20670	253.2
[M+CH3COO]-	673.22235	250.6
[M+Na-2H]-	635.18317	243.2
[M]+	614.20795	247.1
[M]-	614.20905	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.21578

247.2

[M+Na]+

637.19772

252.1

[M-H]-

613.20122

258.3

[M+NH4]+

632.24232

246.9

[M+K]+

653.17166

242.8

[M+H-H2O]+

597.20576

232.0

[M+HCOO]-

659.20670

253.2

[M+CH3COO]-

673.22235

250.6

[M+Na-2H]-

635.18317

243.2

[M]+

614.20795

247.1

[M]-

614.20905

247.1

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

Schembl13904488

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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