CID 20055002

Pivcefalexin hydrochloride

Structural Information

Molecular Formula
C22H27N3O6S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)OCOC(=O)C(C)(C)C
InChI
InChI=1S/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19H,10-11,23H2,1-4H3,(H,24,26)/t14-,15-,19-/m1/s1
InChIKey
DIGADQKVPFDJSI-SPYBWZPUSA-N
Compound name
2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1773
Patents

461.16205 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.16933 211.1
[M+Na]+ 484.15127 212.1
[M+NH4]+ 479.19587 209.9
[M+K]+ 500.12521 210.4
[M-H]- 460.15477 207.9
[M+Na-2H]- 482.13672 208.7
[M]+ 461.16150 209.0
[M]- 461.16260 209.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe