PubChemLite - 4-[3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridyl)methyl]-4-methyl-benzimidazol-2-yl]amino]-1-piperidyl]propoxy]benzenesulfonamide (C29H36N6O4S)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)N(C(=N2)NC3CCN(CC3)CCCOC4=CC=C(C=C4)S(=O)(=O)N)CC5=C(C=CC(=N5)C)O

InChI

InChI=1S/C29H36N6O4S/c1-20-5-3-6-26-28(20)33-29(35(26)19-25-27(36)12-7-21(2)31-25)32-22-13-16-34(17-14-22)15-4-18-39-23-8-10-24(11-9-23)40(30,37)38/h3,5-12,22,36H,4,13-19H2,1-2H3,(H,32,33)(H2,30,37,38)

InChIKey

GLOLAJYIJJOTAQ-UHFFFAOYSA-N

Compound name

4-[3-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propoxy]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]+	565.25918	234.3
[M+Na]+	587.24112	239.7
[M-H]-	563.24462	241.1
[M+NH4]+	582.28572	234.6
[M+K]+	603.21506	231.8
[M+H-H2O]+	547.24916	222.8
[M+HCOO]-	609.25010	242.9
[M+CH3COO]-	623.26575	238.7
[M+Na-2H]-	585.22657	233.7
[M]+	564.25135	236.5
[M]-	564.25245	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.25918

234.3

[M+Na]+

587.24112

239.7

[M-H]-

563.24462

241.1

[M+NH4]+

582.28572

234.6

[M+K]+

603.21506

231.8

[M+H-H2O]+

547.24916

222.8

[M+HCOO]-

609.25010

242.9

[M+CH3COO]-

623.26575

238.7

[M+Na-2H]-

585.22657

233.7

[M]+

564.25135

236.5

[M]-

564.25245

236.5

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

4-[3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridyl)methyl]-4-methyl-benzimidazol-2-yl]amino]-1-piperidyl]propoxy]benzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe