PubChemLite - Schembl4932319 (C27H31N5O2S)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=CC=CC=C2N1CCCNS(=O)(=O)C3=CC=CC=C3)C4CCCC5=C4N=CC=C5

InChI

InChI=1S/C27H31N5O2S/c1-31(25-16-7-10-21-11-8-17-28-27(21)25)20-26-30-23-14-5-6-15-24(23)32(26)19-9-18-29-35(33,34)22-12-3-2-4-13-22/h2-6,8,11-15,17,25,29H,7,9-10,16,18-20H2,1H3

InChIKey

MNVTWQUGUAKXKJ-UHFFFAOYSA-N

Compound name

N-[3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]benzenesulfonamide

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]+	490.22713	215.0
[M+Na]+	512.20907	220.5
[M-H]-	488.21257	222.9
[M+NH4]+	507.25367	221.8
[M+K]+	528.18301	213.5
[M+H-H2O]+	472.21711	203.7
[M+HCOO]-	534.21805	227.9
[M+CH3COO]-	548.23370	221.8
[M+Na-2H]-	510.19452	219.3
[M]+	489.21930	218.4
[M]-	489.22040	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.22713

215.0

[M+Na]+

512.20907

220.5

[M-H]-

488.21257

222.9

[M+NH4]+

507.25367

221.8

[M+K]+

528.18301

213.5

[M+H-H2O]+

472.21711

203.7

[M+HCOO]-

534.21805

227.9

[M+CH3COO]-

548.23370

221.8

[M+Na-2H]-

510.19452

219.3

[M]+

489.21930

218.4

[M]-

489.22040

218.4

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

Schembl4932319

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe