PubChemLite - Schembl4282548 (C23H31N5O2S)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=CC=CC=C2N1CCCCNS(=O)(=O)C)C3CCCC4=C3N=CC=C4

InChI

InChI=1S/C23H31N5O2S/c1-27(21-13-7-9-18-10-8-14-24-23(18)21)17-22-26-19-11-3-4-12-20(19)28(22)16-6-5-15-25-31(2,29)30/h3-4,8,10-12,14,21,25H,5-7,9,13,15-17H2,1-2H3

InChIKey

WRSMRWFCNLYBGI-UHFFFAOYSA-N

Compound name

N-[4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]butyl]methanesulfonamide

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]+	442.22713	205.2
[M+Na]+	464.20907	211.3
[M-H]-	440.21257	210.4
[M+NH4]+	459.25367	214.8
[M+K]+	480.18301	205.4
[M+H-H2O]+	424.21711	195.2
[M+HCOO]-	486.21805	218.2
[M+CH3COO]-	500.23370	235.6
[M+Na-2H]-	462.19452	208.9
[M]+	441.21930	210.1
[M]-	441.22040	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.22713

205.2

[M+Na]+

464.20907

211.3

[M-H]-

440.21257

210.4

[M+NH4]+

459.25367

214.8

[M+K]+

480.18301

205.4

[M+H-H2O]+

424.21711

195.2

[M+HCOO]-

486.21805

218.2

[M+CH3COO]-

500.23370

235.6

[M+Na-2H]-

462.19452

208.9

[M]+

441.21930

210.1

[M]-

441.22040

210.1

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

Schembl4282548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe