PubChemLite - Aminoazetidine derivative 1 (C29H27Cl2F2N3O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CNC(=O)CC(=O)N(C1CN(C1)C(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)C4=CC(=CC(=C4)F)F

InChI

InChI=1S/C29H27Cl2F2N3O4/c1-2-40-28(39)15-34-26(37)14-27(38)36(24-12-22(32)11-23(33)13-24)25-16-35(17-25)29(18-3-7-20(30)8-4-18)19-5-9-21(31)10-6-19/h3-13,25,29H,2,14-17H2,1H3,(H,34,37)

InChIKey

JLIDBGJVXRJCFP-UHFFFAOYSA-N

Compound name

ethyl 2-[[3-(N-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-3,5-difluoroanilino)-3-oxopropanoyl]amino]acetate

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]+	590.14192	234.7
[M+Na]+	612.12386	237.3
[M-H]-	588.12736	242.0
[M+NH4]+	607.16846	231.0
[M+K]+	628.09780	235.0
[M+H-H2O]+	572.13190	215.9
[M+HCOO]-	634.13284	240.5
[M+CH3COO]-	648.14849	262.2
[M+Na-2H]-	610.10931	227.4
[M]+	589.13409	247.1
[M]-	589.13519	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.14192

234.7

[M+Na]+

612.12386

237.3

[M-H]-

588.12736

242.0

[M+NH4]+

607.16846

231.0

[M+K]+

628.09780

235.0

[M+H-H2O]+

572.13190

215.9

[M+HCOO]-

634.13284

240.5

[M+CH3COO]-

648.14849

262.2

[M+Na-2H]-

610.10931

227.4

[M]+

589.13409

247.1

[M]-

589.13519

247.1

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

Aminoazetidine derivative 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe