PubChemLite - Schembl4130457 (C30H26N4O4)

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(=C(C=C6)O)C(=O)N

InChI

InChI=1S/C30H26N4O4/c31-28(36)22-15-18(9-13-27(22)35)24-10-6-17-14-19(7-11-23(17)32-24)29-33-25-16-20(30(37)38)8-12-26(25)34(29)21-4-2-1-3-5-21/h6-16,21,35H,1-5H2,(H2,31,36)(H,37,38)

InChIKey

UNVFVXJWZVIUDY-UHFFFAOYSA-N

Compound name

2-[2-(3-carbamoyl-4-hydroxyphenyl)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]+	507.20268	220.4
[M+Na]+	529.18462	225.5
[M-H]-	505.18812	228.1
[M+NH4]+	524.22922	223.2
[M+K]+	545.15856	217.9
[M+H-H2O]+	489.19266	207.8
[M+HCOO]-	551.19360	230.7
[M+CH3COO]-	565.20925	225.5
[M+Na-2H]-	527.17007	218.1
[M]+	506.19485	216.9
[M]-	506.19595	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.20268

220.4

[M+Na]+

529.18462

225.5

[M-H]-

505.18812

228.1

[M+NH4]+

524.22922

223.2

[M+K]+

545.15856

217.9

[M+H-H2O]+

489.19266

207.8

[M+HCOO]-

551.19360

230.7

[M+CH3COO]-

565.20925

225.5

[M+Na-2H]-

527.17007

218.1

[M]+

506.19485

216.9

[M]-

506.19595

216.9

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

Schembl4130457

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe