PubChemLite - (2,4-dimethyl-3-pyridyl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)-pyrazin-2-yloxy-methyl]-1-piperidyl]-1-piperidyl]methanone (C31H39N5O4S)

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=NC=CN=C5

InChI

InChI=1S/C31H39N5O4S/c1-22-9-14-33-23(2)28(22)30(37)35-19-12-31(3,13-20-35)36-17-10-25(11-18-36)29(40-27-21-32-15-16-34-27)24-5-7-26(8-6-24)41(4,38)39/h5-9,14-16,21,25,29H,10-13,17-20H2,1-4H3

InChIKey

BHJZFVFTEFPDAE-UHFFFAOYSA-N

Compound name

(2,4-dimethylpyridin-3-yl)-[4-methyl-4-[4-[(4-methylsulfonylphenyl)-pyrazin-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]+	578.27958	237.7
[M+Na]+	600.26152	239.4
[M-H]-	576.26502	244.2
[M+NH4]+	595.30612	234.8
[M+K]+	616.23546	233.2
[M+H-H2O]+	560.26956	223.0
[M+HCOO]-	622.27050	237.6
[M+CH3COO]-	636.28615	239.7
[M+Na-2H]-	598.24697	234.6
[M]+	577.27175	234.2
[M]-	577.27285	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.27958

237.7

[M+Na]+

600.26152

239.4

[M-H]-

576.26502

244.2

[M+NH4]+

595.30612

234.8

[M+K]+

616.23546

233.2

[M+H-H2O]+

560.26956

223.0

[M+HCOO]-

622.27050

237.6

[M+CH3COO]-

636.28615

239.7

[M+Na-2H]-

598.24697

234.6

[M]+

577.27175

234.2

[M]-

577.27285

234.2

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)-pyrazin-2-yloxy-methyl]-1-piperidyl]-1-piperidyl]methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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