PubChemLite - Azetidine derivative 3 (C28H28Cl2F3N3O4S)

Structural Information

Molecular Formula

SMILES

CC(CO)NC(=O)C1=CC(=CC(=C1)N(C2CN(C2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl)S(=O)(=O)C)C(F)(F)F

InChI

InChI=1S/C28H28Cl2F3N3O4S/c1-17(16-37)34-27(38)20-11-21(28(31,32)33)13-24(12-20)36(41(2,39)40)25-14-35(15-25)26(18-3-7-22(29)8-4-18)19-5-9-23(30)10-6-19/h3-13,17,25-26,37H,14-16H2,1-2H3,(H,34,38)

InChIKey

CVPMSFUZFFYDBR-UHFFFAOYSA-N

Compound name

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1-hydroxypropan-2-yl)-5-(trifluoromethyl)benzamide

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]+	630.12028	233.8
[M+Na]+	652.10222	235.7
[M-H]-	628.10572	238.8
[M+NH4]+	647.14682	228.5
[M+K]+	668.07616	233.2
[M+H-H2O]+	612.11026	215.5
[M+HCOO]-	674.11120	230.7
[M+CH3COO]-	688.12685	263.5
[M+Na-2H]-	650.08767	229.2
[M]+	629.11245	244.6
[M]-	629.11355	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.12028

233.8

[M+Na]+

652.10222

235.7

[M-H]-

628.10572

238.8

[M+NH4]+

647.14682

228.5

[M+K]+

668.07616

233.2

[M+H-H2O]+

612.11026

215.5

[M+HCOO]-

674.11120

230.7

[M+CH3COO]-

688.12685

263.5

[M+Na-2H]-

650.08767

229.2

[M]+

629.11245

244.6

[M]-

629.11355

244.6

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

Azetidine derivative 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe