CID 91988006

(5r)-flucloxacillin penilloic acid (>85%)

Structural Information

Molecular Formula
C19H19ClFN3O6S
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)NC(C3NC(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)
InChIKey
OYRPOONYKNQRKD-UHFFFAOYSA-N
Compound name
2-[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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

471.0667 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.07398 202.9
[M+Na]+ 494.05592 208.8
[M+NH4]+ 489.10052 206.0
[M+K]+ 510.02986 208.0
[M-H]- 470.05942 202.1
[M+Na-2H]- 492.04137 203.9
[M]+ 471.06615 203.6
[M]- 471.06725 203.6
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.