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
5
Annotation Hits

33
References

71
Patents

315.07632 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08360 165.7
[M+Na]+ 338.06554 171.0
[M+NH4]+ 333.11014 169.1
[M+K]+ 354.03948 169.8
[M-H]- 314.06904 161.5
[M+Na-2H]- 336.05099 166.6
[M]+ 315.07577 164.6
[M]- 315.07687 164.6
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