PubChemLite - Flucloxacillin (C19H17ClFN3O5S)

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)(C)C)C(=O)O

InChI

InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1

InChIKey

UIOFUWFRIANQPC-JKIFEVAISA-N

Compound name

(2S,5R,6R)-6-[[3-(2-chloro-6-fluorophenyl)-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]+	454.06343	196.6
[M+Na]+	476.04537	204.1
[M-H]-	452.04887	203.6
[M+NH4]+	471.08997	202.4
[M+K]+	492.01931	203.2
[M+H-H2O]+	436.05341	185.9
[M+HCOO]-	498.05435	202.1
[M+CH3COO]-	512.07000	231.9
[M+Na-2H]-	474.03082	190.8
[M]+	453.05560	211.6
[M]-	453.05670	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.06343

196.6

[M+Na]+

476.04537

204.1

[M-H]-

452.04887

203.6

[M+NH4]+

471.08997

202.4

[M+K]+

492.01931

203.2

[M+H-H2O]+

436.05341

185.9

[M+HCOO]-

498.05435

202.1

[M+CH3COO]-

512.07000

231.9

[M+Na-2H]-

474.03082

190.8

[M]+

453.05560

211.6

[M]-

453.05670

211.6

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

Flucloxacillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe