PubChemLite - Schembl4932346 (C27H37N5)

Structural Information

Molecular Formula

SMILES

CN1CCCCC1CCCN2C3=CC=CC=C3N=C2CN(C)C4CCCC5=C4N=CC=C5

InChI

InChI=1S/C27H37N5/c1-30-18-6-5-12-22(30)13-9-19-32-24-15-4-3-14-23(24)29-26(32)20-31(2)25-16-7-10-21-11-8-17-28-27(21)25/h3-4,8,11,14-15,17,22,25H,5-7,9-10,12-13,16,18-20H2,1-2H3

InChIKey

CKTDYIKBSCETBW-UHFFFAOYSA-N

Compound name

N-methyl-N-[[1-[3-(1-methylpiperidin-2-yl)propyl]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]+	432.31218	210.3
[M+Na]+	454.29412	213.3
[M-H]-	430.29762	215.4
[M+NH4]+	449.33872	217.5
[M+K]+	470.26806	205.6
[M+H-H2O]+	414.30216	195.8
[M+HCOO]-	476.30310	221.5
[M+CH3COO]-	490.31875	215.8
[M+Na-2H]-	452.27957	209.0
[M]+	431.30435	207.1
[M]-	431.30545	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.31218

210.3

[M+Na]+

454.29412

213.3

[M-H]-

430.29762

215.4

[M+NH4]+

449.33872

217.5

[M+K]+

470.26806

205.6

[M+H-H2O]+

414.30216

195.8

[M+HCOO]-

476.30310

221.5

[M+CH3COO]-

490.31875

215.8

[M+Na-2H]-

452.27957

209.0

[M]+

431.30435

207.1

[M]-

431.30545

207.1

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

Schembl4932346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe