PubChemLite - (2,4-dimethyl-3-pyridyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)-(2-pyridyloxy)methyl]-1-piperidyl]-1-piperidyl]methanone (C32H40N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(C4=CC=C(C=C4)S(=O)(=O)C)OC5=CC=CC=N5

InChI

InChI=1S/C32H40N4O4S/c1-23-12-18-33-24(2)29(23)31(37)35-21-15-32(3,16-22-35)36-19-13-26(14-20-36)30(40-28-7-5-6-17-34-28)25-8-10-27(11-9-25)41(4,38)39/h5-12,17-18,26,30H,13-16,19-22H2,1-4H3

InChIKey

DYZDAZVMYJTCOP-UHFFFAOYSA-N

Compound name

(2,4-dimethylpyridin-3-yl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)-pyridin-2-yloxymethyl]piperidin-1-yl]piperidin-1-yl]methanone

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]+	577.28432	238.2
[M+Na]+	599.26626	239.6
[M-H]-	575.26976	245.8
[M+NH4]+	594.31086	236.8
[M+K]+	615.24020	233.6
[M+H-H2O]+	559.27430	223.8
[M+HCOO]-	621.27524	239.1
[M+CH3COO]-	635.29089	240.6
[M+Na-2H]-	597.25171	234.6
[M]+	576.27649	234.7
[M]-	576.27759	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.28432

238.2

[M+Na]+

599.26626

239.6

[M-H]-

575.26976

245.8

[M+NH4]+

594.31086

236.8

[M+K]+

615.24020

233.6

[M+H-H2O]+

559.27430

223.8

[M+HCOO]-

621.27524

239.1

[M+CH3COO]-

635.29089

240.6

[M+Na-2H]-

597.25171

234.6

[M]+

576.27649

234.7

[M]-

576.27759

234.7

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

(2,4-dimethyl-3-pyridyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)-(2-pyridyloxy)methyl]-1-piperidyl]-1-piperidyl]methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe