PubChemLite - Schembl4939998 (C28H33N5)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)C=CC=N2)N(CCC3=CC=CC=C3)CC4=NC5=CC=CC=C5N4CCCN

InChI

InChI=1S/C28H33N5/c29-17-8-19-33-25-14-5-4-13-24(25)31-27(33)21-32(20-16-22-9-2-1-3-10-22)26-15-6-11-23-12-7-18-30-28(23)26/h1-5,7,9-10,12-14,18,26H,6,8,11,15-17,19-21,29H2

InChIKey

NGHDXXSNCGEEMH-UHFFFAOYSA-N

Compound name

N-[[1-(3-aminopropyl)benzimidazol-2-yl]methyl]-N-(2-phenylethyl)-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]+	440.28088	207.3
[M+Na]+	462.26282	211.3
[M-H]-	438.26632	214.2
[M+NH4]+	457.30742	215.1
[M+K]+	478.23676	202.9
[M+H-H2O]+	422.27086	193.7
[M+HCOO]-	484.27180	224.5
[M+CH3COO]-	498.28745	213.9
[M+Na-2H]-	460.24827	209.9
[M]+	439.27305	206.5
[M]-	439.27415	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.28088

207.3

[M+Na]+

462.26282

211.3

[M-H]-

438.26632

214.2

[M+NH4]+

457.30742

215.1

[M+K]+

478.23676

202.9

[M+H-H2O]+

422.27086

193.7

[M+HCOO]-

484.27180

224.5

[M+CH3COO]-

498.28745

213.9

[M+Na-2H]-

460.24827

209.9

[M]+

439.27305

206.5

[M]-

439.27415

206.5

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

Schembl4939998

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe