CID 170455275

(6r,7s)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C16H13ClN2O5
SMILES
C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)C(=O)C3=CC=CC=C3)C(=O)O)Cl
InChI
InChI=1S/C16H13ClN2O5/c17-9-6-7-10-11(15(22)19(10)12(9)16(23)24)18-14(21)13(20)8-4-2-1-3-5-8/h1-5,10-11H,6-7H2,(H,18,21)(H,23,24)/t10-,11+/m1/s1
InChIKey
NLYBZDMIHWKDOY-MNOVXSKESA-N
Compound name
(6R,7S)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.0513 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.058576 172.7
[M+Na]+ 371.040518 177.9
[M-H]- 347.044024 176.9
[M+NH4]+ 366.085123 178.4
[M+K]+ 387.014458 177.3
[M+H-H2O]+ 331.048560 159.9
[M+HCOO]- 393.049501 183.8
[M+CH3COO]- 407.065151 214.3
[M+Na-2H]- 369.025966 172.5
[M]+ 348.05075142 182.1
[M]- 348.05184858 182.1
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.