Cloxacillin (C19H18ClN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1

InChIKey

LQOLIRLGBULYKD-JKIFEVAISA-N

Compound name

(2S,5R,6R)-6-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-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]+	436.072856	193.7
[M+Na]+	458.054798	200.5
[M-H]-	434.058304	201.8
[M+NH4]+	453.099403	200.0
[M+K]+	474.028738	200.1
[M+H-H2O]+	418.062840	183.6
[M+HCOO]-	480.063781	200.3
[M+CH3COO]-	494.079431	228.1
[M+Na-2H]-	456.040246	189.0
[M]+	435.06503142	209.3
[M]-	435.06612858	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.072856

193.7

[M+Na]+

458.054798

200.5

[M-H]-

434.058304

201.8

[M+NH4]+

453.099403

200.0

[M+K]+

474.028738

200.1

[M+H-H2O]+

418.062840

183.6

[M+HCOO]-

480.063781

200.3

[M+CH3COO]-

494.079431

228.1

[M+Na-2H]-

456.040246

189.0

[M]+

435.06503142

209.3

[M]-

435.06612858

209.3

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

Cloxacillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe