PubChemLite - Chembl1088867 (C25H27N5)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)C=CC=N2)N(CC3=CC=CC(=C3)CN)CC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C25H27N5/c26-15-18-6-3-7-19(14-18)16-30(17-24-28-21-10-1-2-11-22(21)29-24)23-12-4-8-20-9-5-13-27-25(20)23/h1-3,5-7,9-11,13-14,23H,4,8,12,15-17,26H2,(H,28,29)

InChIKey

IQFJZKSDDHHGJU-UHFFFAOYSA-N

Compound name

N-[[3-(aminomethyl)phenyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine

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]+	398.23393	193.4
[M+Na]+	420.21587	198.4
[M-H]-	396.21937	199.7
[M+NH4]+	415.26047	202.3
[M+K]+	436.18981	190.0
[M+H-H2O]+	380.22391	180.9
[M+HCOO]-	442.22485	210.3
[M+CH3COO]-	456.24050	200.8
[M+Na-2H]-	418.20132	197.4
[M]+	397.22610	190.2
[M]-	397.22720	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.23393

193.4

[M+Na]+

420.21587

198.4

[M-H]-

396.21937

199.7

[M+NH4]+

415.26047

202.3

[M+K]+

436.18981

190.0

[M+H-H2O]+

380.22391

180.9

[M+HCOO]-

442.22485

210.3

[M+CH3COO]-

456.24050

200.8

[M+Na-2H]-

418.20132

197.4

[M]+

397.22610

190.2

[M]-

397.22720

190.2

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

Chembl1088867

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe