CID 21319

Flucloxacillin

Structural Information

Molecular Formula
C19H17ClFN3O5S
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

compound 2d structure
7
Annotation Hits

1165
References

31926
Patents

453.05615 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.