(2s)-2-[3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2,4-dioxoazetidin-1-yl]-3-methyl-3-sulfanylbutanoic acid (C19H17ClFN3O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC3C(=O)N(C3=O)[C@@H](C(=O)O)C(C)(C)S

InChI

InChI=1S/C19H17ClFN3O6S/c1-7-10(12(23-30-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24(17(13)27)14(18(28)29)19(2,3)31/h4-6,13-14,31H,1-3H3,(H,22,25)(H,28,29)/t14-/m0/s1

InChIKey

YRRNKABLJCTCOF-AWEZNQCLSA-N

Compound name

(2S)-2-[3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2,4-dioxoazetidin-1-yl]-3-methyl-3-sulfanylbutanoic acid

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]+	470.058336	202.4
[M+Na]+	492.040278	207.5
[M-H]-	468.043784	208.1
[M+NH4]+	487.084883	202.2
[M+K]+	508.014218	207.7
[M+H-H2O]+	452.048320	188.6
[M+HCOO]-	514.049261	206.4
[M+CH3COO]-	528.064911	235.8
[M+Na-2H]-	490.025726	196.2
[M]+	469.05051142	217.2
[M]-	469.05160858	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.058336

202.4

[M+Na]+

492.040278

207.5

[M-H]-

468.043784

208.1

[M+NH4]+

487.084883

202.2

[M+K]+

508.014218

207.7

[M+H-H2O]+

452.048320

188.6

[M+HCOO]-

514.049261

206.4

[M+CH3COO]-

528.064911

235.8

[M+Na-2H]-

490.025726

196.2

[M]+

469.05051142

217.2

[M]-

469.05160858

217.2

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

(2s)-2-[3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-2,4-dioxoazetidin-1-yl]-3-methyl-3-sulfanylbutanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe