CID 6098

Cloxacillin

Structural Information

Molecular Formula
C19H18ClN3O5S
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

compound 2d structure
8
Annotation Hits

2195
References

35892
Patents

435.06558 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.07286 193.7
[M+Na]+ 458.05480 200.5
[M-H]- 434.05830 201.8
[M+NH4]+ 453.09940 200.0
[M+K]+ 474.02874 200.1
[M+H-H2O]+ 418.06284 183.6
[M+HCOO]- 480.06378 200.3
[M+CH3COO]- 494.07943 228.1
[M+Na-2H]- 456.04025 189.0
[M]+ 435.06503 209.3
[M]- 435.06613 209.3
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.