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
1
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 178.6
[M+Na]+ 392.04422 182.2
[M+NH4]+ 387.08882 180.2
[M+K]+ 408.01816 178.8
[M-H]- 368.04772 177.1
[M+Na-2H]- 390.02967 177.9
[M]+ 369.05445 177.6
[M]- 369.05555 177.6
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.