PubChemLite - Chembl565749 (C24H27N7O)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=C(C=CC=C2N1)C(=O)NCCC3=CN=CN3)C4CCCC5=C4N=CC=C5

InChI

InChI=1S/C24H27N7O/c1-31(20-9-2-5-16-6-4-11-26-22(16)20)14-21-29-19-8-3-7-18(23(19)30-21)24(32)27-12-10-17-13-25-15-28-17/h3-4,6-8,11,13,15,20H,2,5,9-10,12,14H2,1H3,(H,25,28)(H,27,32)(H,29,30)

InChIKey

VLMHVPDHRBQBED-UHFFFAOYSA-N

Compound name

N-[2-(1H-imidazol-5-yl)ethyl]-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]+	430.23500	197.4
[M+Na]+	452.21694	201.9
[M-H]-	428.22044	201.6
[M+NH4]+	447.26154	203.8
[M+K]+	468.19088	194.4
[M+H-H2O]+	412.22498	185.3
[M+HCOO]-	474.22592	211.6
[M+CH3COO]-	488.24157	203.7
[M+Na-2H]-	450.20239	199.0
[M]+	429.22717	195.4
[M]-	429.22827	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.23500

197.4

[M+Na]+

452.21694

201.9

[M-H]-

428.22044

201.6

[M+NH4]+

447.26154

203.8

[M+K]+

468.19088

194.4

[M+H-H2O]+

412.22498

185.3

[M+HCOO]-

474.22592

211.6

[M+CH3COO]-

488.24157

203.7

[M+Na-2H]-

450.20239

199.0

[M]+

429.22717

195.4

[M]-

429.22827

195.4

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

Chembl565749

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe