PubChemLite - Chembl568245 (C23H30N6O)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=C(C=CC=C2N1)C(=O)NCCCCN)C3CCCC4=C3N=CC=C4

InChI

InChI=1S/C23H30N6O/c1-29(19-11-4-7-16-8-6-14-25-21(16)19)15-20-27-18-10-5-9-17(22(18)28-20)23(30)26-13-3-2-12-24/h5-6,8-10,14,19H,2-4,7,11-13,15,24H2,1H3,(H,26,30)(H,27,28)

InChIKey

LQVUNQPJWCYVCI-UHFFFAOYSA-N

Compound name

N-(4-aminobutyl)-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazole-4-carboxamide

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]+	407.25538	195.8
[M+Na]+	429.23732	199.4
[M-H]-	405.24082	199.1
[M+NH4]+	424.28192	204.6
[M+K]+	445.21126	193.1
[M+H-H2O]+	389.24536	184.5
[M+HCOO]-	451.24630	212.8
[M+CH3COO]-	465.26195	202.6
[M+Na-2H]-	427.22277	198.7
[M]+	406.24755	194.1
[M]-	406.24865	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.25538

195.8

[M+Na]+

429.23732

199.4

[M-H]-

405.24082

199.1

[M+NH4]+

424.28192

204.6

[M+K]+

445.21126

193.1

[M+H-H2O]+

389.24536

184.5

[M+HCOO]-

451.24630

212.8

[M+CH3COO]-

465.26195

202.6

[M+Na-2H]-

427.22277

198.7

[M]+

406.24755

194.1

[M]-

406.24865

194.1

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

Chembl568245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe