PubChemLite - 1-piperidinepropanesulfonamide, 4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4,6-dimethyl-1h-benzimidazol-2-yl]amino]-n-methyl- (C25H36N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(C=C1)O)CN2C3=CC(=CC(=C3N=C2NC4CCN(CC4)CCCS(=O)(=O)NC)C)C

InChI

InChI=1S/C25H36N6O3S/c1-17-14-18(2)24-22(15-17)31(16-21-23(32)7-6-19(3)27-21)25(29-24)28-20-8-11-30(12-9-20)10-5-13-35(33,34)26-4/h6-7,14-15,20,26,32H,5,8-13,16H2,1-4H3,(H,28,29)

InChIKey

IRMMFYZCHZFSGS-UHFFFAOYSA-N

Compound name

3-[4-[[1-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-4,6-dimethylbenzimidazol-2-yl]amino]piperidin-1-yl]-N-methylpropane-1-sulfonamide

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]+	501.26424	223.1
[M+Na]+	523.24618	229.6
[M-H]-	499.24968	227.5
[M+NH4]+	518.29078	227.1
[M+K]+	539.22012	221.9
[M+H-H2O]+	483.25422	212.9
[M+HCOO]-	545.25516	232.2
[M+CH3COO]-	559.27081	244.9
[M+Na-2H]-	521.23163	222.0
[M]+	500.25641	226.3
[M]-	500.25751	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.26424

223.1

[M+Na]+

523.24618

229.6

[M-H]-

499.24968

227.5

[M+NH4]+

518.29078

227.1

[M+K]+

539.22012

221.9

[M+H-H2O]+

483.25422

212.9

[M+HCOO]-

545.25516

232.2

[M+CH3COO]-

559.27081

244.9

[M+Na-2H]-

521.23163

222.0

[M]+

500.25641

226.3

[M]-

500.25751

226.3

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

1-piperidinepropanesulfonamide, 4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4,6-dimethyl-1h-benzimidazol-2-yl]amino]-n-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe