PubChemLite - Schembl13904658 (C37H33N3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=C(C=C(C=C2)OC)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C37H33N3O4/c1-43-28-13-8-23(9-14-28)30-16-15-29(44-2)22-31(30)33-18-10-24-20-25(11-17-32(24)38-33)36-39-34-21-26(37(41)42)12-19-35(34)40(36)27-6-4-3-5-7-27/h8-22,27H,3-7H2,1-2H3,(H,41,42)

InChIKey

CJBURBKAEMIBLM-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[5-methoxy-2-(4-methoxyphenyl)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]+	584.25441	245.1
[M+Na]+	606.23635	249.7
[M-H]-	582.23985	256.4
[M+NH4]+	601.28095	245.1
[M+K]+	622.21029	241.5
[M+H-H2O]+	566.24439	229.0
[M+HCOO]-	628.24533	255.0
[M+CH3COO]-	642.26098	248.9
[M+Na-2H]-	604.22180	241.0
[M]+	583.24658	244.6
[M]-	583.24768	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.25441

245.1

[M+Na]+

606.23635

249.7

[M-H]-

582.23985

256.4

[M+NH4]+

601.28095

245.1

[M+K]+

622.21029

241.5

[M+H-H2O]+

566.24439

229.0

[M+HCOO]-

628.24533

255.0

[M+CH3COO]-

642.26098

248.9

[M+Na-2H]-

604.22180

241.0

[M]+

583.24658

244.6

[M]-

583.24768

244.6

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

Schembl13904658

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe