PubChemLite - Schembl14831060 (C23H28F4N4O3S)

Structural Information

Molecular Formula

SMILES

CC1CCN(CC1)C2=C(C=CC(=N2)C(F)(F)F)CNC(=O)CC3=CC(=C(C=C3)CNS(=O)(=O)C)F

InChI

InChI=1S/C23H28F4N4O3S/c1-15-7-9-31(10-8-15)22-18(5-6-20(30-22)23(25,26)27)13-28-21(32)12-16-3-4-17(19(24)11-16)14-29-35(2,33)34/h3-6,11,15,29H,7-10,12-14H2,1-2H3,(H,28,32)

InChIKey

DAEWVVDOSOXCOU-UHFFFAOYSA-N

Compound name

2-[3-fluoro-4-(methanesulfonamidomethyl)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]acetamide

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]+	517.18908	219.1
[M+Na]+	539.17102	223.5
[M-H]-	515.17452	219.7
[M+NH4]+	534.21562	222.0
[M+K]+	555.14496	216.3
[M+H-H2O]+	499.17906	205.1
[M+HCOO]-	561.18000	224.3
[M+CH3COO]-	575.19565	245.8
[M+Na-2H]-	537.15647	217.0
[M]+	516.18125	214.2
[M]-	516.18235	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.18908

219.1

[M+Na]+

539.17102

223.5

[M-H]-

515.17452

219.7

[M+NH4]+

534.21562

222.0

[M+K]+

555.14496

216.3

[M+H-H2O]+

499.17906

205.1

[M+HCOO]-

561.18000

224.3

[M+CH3COO]-

575.19565

245.8

[M+Na-2H]-

537.15647

217.0

[M]+

516.18125

214.2

[M]-

516.18235

214.2

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

Schembl14831060

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe