CID 23653541

Enmetazobactam

Structural Information

Molecular Formula
C11H15N4O5S
SMILES
C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)CN3C=C[N+](=N3)C
InChI
InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/p+1/t8-,9+,11+/m1/s1
InChIKey
HFZITXBUTWITPT-YWVKMMECSA-O
Compound name
(2S,3S,5R)-3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

34
References

59
Patents

315.07632 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.083596 161.6
[M+Na]+ 338.065538 170.1
[M-H]- 314.069044 164.1
[M+NH4]+ 333.110143 172.3
[M+K]+ 354.039478 165.4
[M+H-H2O]+ 298.073580 154.7
[M+HCOO]- 360.074521 172.0
[M+CH3COO]- 374.090171 195.1
[M+Na-2H]- 336.050986 163.8
[M]+ 315.07577142 173.7
[M]- 315.07686858 173.7
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

patents stripe