Flucloxacillin impurity 7 (C19H19ClFN3O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)O

InChI

InChI=1S/C19H19ClFN3O6S/c1-7-10(12(24-30-7)11-8(20)5-4-6-9(11)21)15(25)22-13(17(26)27)16-23-14(18(28)29)19(2,3)31-16/h4-6,13-14,16,23H,1-3H3,(H,22,25)(H,26,27)(H,28,29)/t13-,14-,16+/m0/s1

InChIKey

OYRPOONYKNQRKD-OFQRWUPVSA-N

Compound name

(2R,4S)-2-[(R)-carboxy-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-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]+	472.073976	200.6
[M+Na]+	494.055918	207.2
[M-H]-	470.059424	205.0
[M+NH4]+	489.100523	209.4
[M+K]+	510.029858	203.7
[M+H-H2O]+	454.063960	195.8
[M+HCOO]-	516.064901	204.0
[M+CH3COO]-	530.080551	227.8
[M+Na-2H]-	492.041366	193.7
[M]+	471.06615142	204.1
[M]-	471.06724858	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.073976

200.6

[M+Na]+

494.055918

207.2

[M-H]-

470.059424

205.0

[M+NH4]+

489.100523

209.4

[M+K]+

510.029858

203.7

[M+H-H2O]+

454.063960

195.8

[M+HCOO]-

516.064901

204.0

[M+CH3COO]-

530.080551

227.8

[M+Na-2H]-

492.041366

193.7

[M]+

471.06615142

204.1

[M]-

471.06724858

204.1

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

Flucloxacillin impurity 7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe