PubChemLite - Schembl4125763 (C37H33N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1O)C2=NC3=C(C=C2)C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)OCC7=CC=CC=C7

InChI

InChI=1S/C37H33N3O4/c1-23-34(44-22-24-8-4-2-5-9-24)19-15-29(35(23)41)31-17-12-25-20-26(13-16-30(25)38-31)36-39-32-21-27(37(42)43)14-18-33(32)40(36)28-10-6-3-7-11-28/h2,4-5,8-9,12-21,28,41H,3,6-7,10-11,22H2,1H3,(H,42,43)

InChIKey

WSDQWYNOFYAPGQ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(2-hydroxy-3-methyl-4-phenylmethoxyphenyl)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]+	584.25441	243.5
[M+Na]+	606.23635	247.8
[M-H]-	582.23985	253.7
[M+NH4]+	601.28095	243.0
[M+K]+	622.21029	239.0
[M+H-H2O]+	566.24439	228.0
[M+HCOO]-	628.24533	252.1
[M+CH3COO]-	642.26098	246.9
[M+Na-2H]-	604.22180	239.4
[M]+	583.24658	241.6
[M]-	583.24768	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.25441

243.5

[M+Na]+

606.23635

247.8

[M-H]-

582.23985

253.7

[M+NH4]+

601.28095

243.0

[M+K]+

622.21029

239.0

[M+H-H2O]+

566.24439

228.0

[M+HCOO]-

628.24533

252.1

[M+CH3COO]-

642.26098

246.9

[M+Na-2H]-

604.22180

239.4

[M]+

583.24658

241.6

[M]-

583.24768

241.6

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

Schembl4125763

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe