PubChemLite - Schembl13904732 (C40H39N5O3)

Structural Information

Molecular Formula

SMILES

CN(C)CCNC(=O)C1=CC(=C(C=C1)C2=CC=CC=C2)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C40H39N5O3/c1-44(2)22-21-41-39(46)29-13-17-32(26-9-5-3-6-10-26)33(24-29)35-19-14-27-23-28(15-18-34(27)42-35)38-43-36-25-30(40(47)48)16-20-37(36)45(38)31-11-7-4-8-12-31/h3,5-6,9-10,13-20,23-25,31H,4,7-8,11-12,21-22H2,1-2H3,(H,41,46)(H,47,48)

InChIKey

JULFPUNBABNHRA-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-[5-[2-(dimethylamino)ethylcarbamoyl]-2-phenylphenyl]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]+	638.31258	251.3
[M+Na]+	660.29452	252.1
[M-H]-	636.29802	262.9
[M+NH4]+	655.33912	248.8
[M+K]+	676.26846	244.7
[M+H-H2O]+	620.30256	235.3
[M+HCOO]-	682.30350	262.0
[M+CH3COO]-	696.31915	253.6
[M+Na-2H]-	658.27997	248.0
[M]+	637.30475	249.2
[M]-	637.30585	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.31258

251.3

[M+Na]+

660.29452

252.1

[M-H]-

636.29802

262.9

[M+NH4]+

655.33912

248.8

[M+K]+

676.26846

244.7

[M+H-H2O]+

620.30256

235.3

[M+HCOO]-

682.30350

262.0

[M+CH3COO]-

696.31915

253.6

[M+Na-2H]-

658.27997

248.0

[M]+

637.30475

249.2

[M]-

637.30585

249.2

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

Schembl13904732

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe