Azetidine derivative 4 (C29H30Cl2F3N3O5S)

Structural Information

Molecular Formula

SMILES

CC(CO)(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/C29H30Cl2F3N3O5S/c1-28(16-38,17-39)35-27(40)20-11-21(29(32,33)34)13-24(12-20)37(43(2,41)42)25-14-36(15-25)26(18-3-7-22(30)8-4-18)19-5-9-23(31)10-6-19/h3-13,25-26,38-39H,14-17H2,1-2H3,(H,35,40)

InChIKey

OMKQCMZJBZXEKN-UHFFFAOYSA-N

Compound name

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-N-(1,3-dihydroxy-2-methylpropan-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]+	660.130816	239.1
[M+Na]+	682.112758	240.0
[M-H]-	658.116264	242.8
[M+NH4]+	677.157363	231.9
[M+K]+	698.086698	238.0
[M+H-H2O]+	642.120800	221.1
[M+HCOO]-	704.121741	233.9
[M+CH3COO]-	718.137391	265.9
[M+Na-2H]-	680.098206	236.7
[M]+	659.12299142	249.6
[M]-	659.12408858	249.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.130816

239.1

[M+Na]+

682.112758

240.0

[M-H]-

658.116264

242.8

[M+NH4]+

677.157363

231.9

[M+K]+

698.086698

238.0

[M+H-H2O]+

642.120800

221.1

[M+HCOO]-

704.121741

233.9

[M+CH3COO]-

718.137391

265.9

[M+Na-2H]-

680.098206

236.7

[M]+

659.12299142

249.6

[M]-

659.12408858

249.6

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

Azetidine derivative 4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe