PubChemLite - Chembl578570 (C25H33N5)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=C(C=CC=C2N1)CCCN3CCCC3)C4CCCC5=C4N=CC=C5

InChI

InChI=1S/C25H33N5/c1-29(22-13-5-9-20-10-6-14-26-25(20)22)18-23-27-21-12-4-8-19(24(21)28-23)11-7-17-30-15-2-3-16-30/h4,6,8,10,12,14,22H,2-3,5,7,9,11,13,15-18H2,1H3,(H,27,28)

InChIKey

JFCUMHNRFWTSSD-UHFFFAOYSA-N

Compound name

N-methyl-N-[[4-(3-pyrrolidin-1-ylpropyl)-1H-benzimidazol-2-yl]methyl]-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]+	404.28088	198.4
[M+Na]+	426.26282	202.1
[M-H]-	402.26632	203.5
[M+NH4]+	421.30742	208.2
[M+K]+	442.23676	194.6
[M+H-H2O]+	386.27086	185.8
[M+HCOO]-	448.27180	211.7
[M+CH3COO]-	462.28745	205.0
[M+Na-2H]-	424.24827	196.8
[M]+	403.27305	195.3
[M]-	403.27415	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.28088

198.4

[M+Na]+

426.26282

202.1

[M-H]-

402.26632

203.5

[M+NH4]+

421.30742

208.2

[M+K]+

442.23676

194.6

[M+H-H2O]+

386.27086

185.8

[M+HCOO]-

448.27180

211.7

[M+CH3COO]-

462.28745

205.0

[M+Na-2H]-

424.24827

196.8

[M]+

403.27305

195.3

[M]-

403.27415

195.3

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

Chembl578570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe