PubChemLite - Schembl4938187 (C26H28N6O)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=CC=CC=C2N1CC(=O)NCC3=CN=CC=C3)C4CCCC5=C4N=CC=C5

InChI

InChI=1S/C26H28N6O/c1-31(23-12-4-8-20-9-6-14-28-26(20)23)17-24-30-21-10-2-3-11-22(21)32(24)18-25(33)29-16-19-7-5-13-27-15-19/h2-3,5-7,9-11,13-15,23H,4,8,12,16-18H2,1H3,(H,29,33)

InChIKey

PTJSFJFYRHYIAG-UHFFFAOYSA-N

Compound name

2-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]-N-(pyridin-3-ylmethyl)acetamide

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]+	441.23973	204.9
[M+Na]+	463.22167	209.4
[M-H]-	439.22517	211.5
[M+NH4]+	458.26627	211.2
[M+K]+	479.19561	202.3
[M+H-H2O]+	423.22971	191.0
[M+HCOO]-	485.23065	221.3
[M+CH3COO]-	499.24630	211.6
[M+Na-2H]-	461.20712	208.8
[M]+	440.23190	204.9
[M]-	440.23300	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.23973

204.9

[M+Na]+

463.22167

209.4

[M-H]-

439.22517

211.5

[M+NH4]+

458.26627

211.2

[M+K]+

479.19561

202.3

[M+H-H2O]+

423.22971

191.0

[M+HCOO]-

485.23065

221.3

[M+CH3COO]-

499.24630

211.6

[M+Na-2H]-

461.20712

208.8

[M]+

440.23190

204.9

[M]-

440.23300

204.9

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

Schembl4938187

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe