CID 12906391

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

Structural Information

Molecular Formula
C16H17N3O4
SMILES
C1C[C@@H]2[C@@H](C(=O)N2C(=C1)C(=O)O)NC(=O)[C@@H](C3=CC=CC=C3)N
InChI
InChI=1S/C16H17N3O4/c17-12(9-5-2-1-3-6-9)14(20)18-13-10-7-4-8-11(16(22)23)19(10)15(13)21/h1-3,5-6,8,10,12-13H,4,7,17H2,(H,18,20)(H,22,23)/t10-,12-,13+/m1/s1
InChIKey
VNJXNJJOWJUOMV-RTXFEEFZSA-N
Compound name
(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-8-oxo-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

315.12192 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.129196 175.3
[M+Na]+ 338.111138 177.5
[M-H]- 314.114644 178.6
[M+NH4]+ 333.155743 180.5
[M+K]+ 354.085078 178.4
[M+H-H2O]+ 298.119180 160.5
[M+HCOO]- 360.120121 190.4
[M+CH3COO]- 374.135771 212.8
[M+Na-2H]- 336.096586 174.8
[M]+ 315.12137142 179.5
[M]- 315.12246858 179.5
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.