PubChemLite - 2-(5-fluoro-6-(methylsulfonamido)pyridin-3-yl)-n-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)propanamide (C22H27F4N5O3S)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)C2=C(C=CC(=N2)C(F)(F)F)CNC(=O)C(C)C3=CC(=C(N=C3)NS(=O)(=O)C)F

InChI

InChI=1S/C22H27F4N5O3S/c1-13-6-8-31(9-7-13)20-15(4-5-18(29-20)22(24,25)26)11-28-21(32)14(2)16-10-17(23)19(27-12-16)30-35(3,33)34/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,27,30)(H,28,32)

InChIKey

PZSVFYQEXXZEFT-UHFFFAOYSA-N

Compound name

2-[5-fluoro-6-(methanesulfonamido)pyridin-3-yl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide

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]+	518.18434	217.9
[M+Na]+	540.16628	222.6
[M-H]-	516.16978	217.7
[M+NH4]+	535.21088	219.5
[M+K]+	556.14022	215.9
[M+H-H2O]+	500.17432	204.1
[M+HCOO]-	562.17526	221.3
[M+CH3COO]-	576.19091	246.4
[M+Na-2H]-	538.15173	215.8
[M]+	517.17651	212.7
[M]-	517.17761	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.18434

217.9

[M+Na]+

540.16628

222.6

[M-H]-

516.16978

217.7

[M+NH4]+

535.21088

219.5

[M+K]+

556.14022

215.9

[M+H-H2O]+

500.17432

204.1

[M+HCOO]-

562.17526

221.3

[M+CH3COO]-

576.19091

246.4

[M+Na-2H]-

538.15173

215.8

[M]+

517.17651

212.7

[M]-

517.17761

212.7

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

2-(5-fluoro-6-(methylsulfonamido)pyridin-3-yl)-n-((2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)methyl)propanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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