PubChemLite - Schembl4072678 (C31H30N6O)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)C=CC=N2)N(CC3=CC=C(C=C3)C(=O)NCC4=CC=CC=N4)CC5=NC6=CC=CC=C6N5

InChI

InChI=1S/C31H30N6O/c38-31(34-19-25-9-3-4-17-32-25)24-15-13-22(14-16-24)20-37(21-29-35-26-10-1-2-11-27(26)36-29)28-12-5-7-23-8-6-18-33-30(23)28/h1-4,6,8-11,13-18,28H,5,7,12,19-21H2,(H,34,38)(H,35,36)

InChIKey

PBTDDZBKDCDKDS-UHFFFAOYSA-N

Compound name

4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-(pyridin-2-ylmethyl)benzamide

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]+	503.25538	215.6
[M+Na]+	525.23732	218.4
[M-H]-	501.24082	223.4
[M+NH4]+	520.28192	217.9
[M+K]+	541.21126	209.3
[M+H-H2O]+	485.24536	200.7
[M+HCOO]-	547.24630	229.7
[M+CH3COO]-	561.26195	220.4
[M+Na-2H]-	523.22277	219.3
[M]+	502.24755	212.7
[M]-	502.24865	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.25538

215.6

[M+Na]+

525.23732

218.4

[M-H]-

501.24082

223.4

[M+NH4]+

520.28192

217.9

[M+K]+

541.21126

209.3

[M+H-H2O]+

485.24536

200.7

[M+HCOO]-

547.24630

229.7

[M+CH3COO]-

561.26195

220.4

[M+Na-2H]-

523.22277

219.3

[M]+

502.24755

212.7

[M]-

502.24865

212.7

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

Schembl4072678

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe