CID 169501910

Cefaclor metabolite

Structural Information

Molecular Formula
C15H16ClN3O4S
SMILES
C1C(C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl
InChI
InChI=1S/C15H16ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,8-11,14H,6,17H2,(H,18,20)(H,22,23)/t8?,9-,10-,11?,14-/m1/s1
InChIKey
IGUISXOGWAUANH-YVOQLSEKSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

369.055 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.06228 177.5
[M+Na]+ 392.04422 179.6
[M-H]- 368.04772 180.0
[M+NH4]+ 387.08882 181.9
[M+K]+ 408.01816 178.8
[M+H-H2O]+ 352.05226 164.1
[M+HCOO]- 414.05320 182.0
[M+CH3COO]- 428.06885 218.5
[M+Na-2H]- 390.02967 174.5
[M]+ 369.05445 184.8
[M]- 369.05555 184.8
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.