PubChemLite - Schembl13904811 (C37H32ClN3O3)

Structural Information

Molecular Formula

SMILES

CC1CCCCC1N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=C(C=CC(=C6)OC)C7=CC=C(C=C7)Cl

InChI

InChI=1S/C37H32ClN3O3/c1-22-5-3-4-6-34(22)41-35-18-11-26(37(42)43)20-33(35)40-36(41)25-10-16-31-24(19-25)9-17-32(39-31)30-21-28(44-2)14-15-29(30)23-7-12-27(38)13-8-23/h7-22,34H,3-6H2,1-2H3,(H,42,43)

InChIKey

QPSPQYUQNFBKGT-UHFFFAOYSA-N

Compound name

2-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-(2-methylcyclohexyl)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]+	602.22048	250.3
[M+Na]+	624.20242	256.9
[M-H]-	600.20592	261.5
[M+NH4]+	619.24702	251.0
[M+K]+	640.17636	247.2
[M+H-H2O]+	584.21046	234.4
[M+HCOO]-	646.21140	255.7
[M+CH3COO]-	660.22705	254.2
[M+Na-2H]-	622.18787	244.7
[M]+	601.21265	251.8
[M]-	601.21375	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.22048

250.3

[M+Na]+

624.20242

256.9

[M-H]-

600.20592

261.5

[M+NH4]+

619.24702

251.0

[M+K]+

640.17636

247.2

[M+H-H2O]+

584.21046

234.4

[M+HCOO]-

646.21140

255.7

[M+CH3COO]-

660.22705

254.2

[M+Na-2H]-

622.18787

244.7

[M]+

601.21265

251.8

[M]-

601.21375

251.8

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

Schembl13904811

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe