PubChemLite - Schembl4130226 (C39H31N3O4)

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=C5OC6=CC7=C(C=CC(=C7)O)C=C6)C8=CC=CC=C8

InChI

InChI=1S/C39H31N3O4/c43-30-15-11-24-12-16-31(20-28(24)19-30)46-37-23-34(25-7-3-1-4-8-25)40-33-17-13-26(21-32(33)37)38-41-35-22-27(39(44)45)14-18-36(35)42(38)29-9-5-2-6-10-29/h1,3-4,7-8,11-23,29,43H,2,5-6,9-10H2,(H,44,45)

InChIKey

RWGJAVOHWBOSIC-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[4-(7-hydroxynaphthalen-2-yl)oxy-2-phenylquinolin-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]+	606.23873	244.7
[M+Na]+	628.22067	249.5
[M-H]-	604.22417	255.6
[M+NH4]+	623.26527	243.8
[M+K]+	644.19461	240.5
[M+H-H2O]+	588.22871	228.3
[M+HCOO]-	650.22965	253.0
[M+CH3COO]-	664.24530	247.9
[M+Na-2H]-	626.20612	243.1
[M]+	605.23090	243.0
[M]-	605.23200	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.23873

244.7

[M+Na]+

628.22067

249.5

[M-H]-

604.22417

255.6

[M+NH4]+

623.26527

243.8

[M+K]+

644.19461

240.5

[M+H-H2O]+

588.22871

228.3

[M+HCOO]-

650.22965

253.0

[M+CH3COO]-

664.24530

247.9

[M+Na-2H]-

626.20612

243.1

[M]+

605.23090

243.0

[M]-

605.23200

243.0

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

Schembl4130226

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe