Flucloxacillin impurity 8 (C19H17ClFN3O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4=O)(C)C)C(=O)O

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)24-14(18(27)28)19(2,3)31(29)17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-,31?/m1/s1

InChIKey

GUZJXQVMDFFQRJ-RKBDERLLSA-N

Compound name

(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic 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	198.7
[M+Na]+	492.040278	206.6
[M-H]-	468.043784	206.0
[M+NH4]+	487.084883	203.8
[M+K]+	508.014218	206.0
[M+H-H2O]+	452.048320	188.4
[M+HCOO]-	514.049261	204.4
[M+CH3COO]-	528.064911	235.0
[M+Na-2H]-	490.025726	192.7
[M]+	469.05051142	214.8
[M]-	469.05160858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.058336

198.7

[M+Na]+

492.040278

206.6

[M-H]-

468.043784

206.0

[M+NH4]+

487.084883

203.8

[M+K]+

508.014218

206.0

[M+H-H2O]+

452.048320

188.4

[M+HCOO]-

514.049261

204.4

[M+CH3COO]-

528.064911

235.0

[M+Na-2H]-

490.025726

192.7

[M]+

469.05051142

214.8

[M]-

469.05160858

214.8

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

Flucloxacillin impurity 8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe