CID 170454852

(6r,7r)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C15H11ClN2O5S
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(=O)C3=CC=CC=C3)C(=O)O)Cl
InChI
InChI=1S/C15H11ClN2O5S/c16-8-6-24-14-9(13(21)18(14)10(8)15(22)23)17-12(20)11(19)7-4-2-1-3-5-7/h1-5,9,14H,6H2,(H,17,20)(H,22,23)/t9-,14-/m1/s1
InChIKey
IYZNKBRNZMIGLE-YMTOWFKASA-N
Compound name
(6R,7R)-3-chloro-8-oxo-7-[(2-oxo-2-phenylacetyl)amino]-5-thia-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

366.00772 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.014996 172.1
[M+Na]+ 388.996938 176.4
[M-H]- 365.000444 175.9
[M+NH4]+ 384.041543 177.3
[M+K]+ 404.970878 175.6
[M+H-H2O]+ 349.004980 159.3
[M+HCOO]- 411.005921 178.3
[M+CH3COO]- 425.021571 214.9
[M+Na-2H]- 386.982386 170.9
[M]+ 366.00717142 183.2
[M]- 366.00826858 183.2
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.