CID 51039

Cefaclor

Structural Information

Molecular Formula
C15H14ClN3O4S
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/C15H14ClN3O4S/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/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1
InChIKey
QYIYFLOTGYLRGG-GPCCPHFNSA-N
Compound name
(6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1244
References

47034
Patents

367.03937 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.04665 177.0
[M+Na]+ 390.02859 180.2
[M-H]- 366.03209 180.0
[M+NH4]+ 385.07319 181.6
[M+K]+ 406.00253 179.2
[M+H-H2O]+ 350.03663 163.6
[M+HCOO]- 412.03757 183.0
[M+CH3COO]- 426.05322 218.1
[M+Na-2H]- 388.01404 174.9
[M]+ 367.03882 185.7
[M]- 367.03992 185.7
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.