CID 73386748

Nacubactam

Structural Information

Molecular Formula
C9H16N4O7S
SMILES
C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)NOCCN
InChI
InChI=1S/C9H16N4O7S/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18/h6-7H,1-5,10H2,(H,11,14)(H,16,17,18)/t6-,7+/m1/s1
InChIKey
RSBPYSTVZQAADE-RQJHMYQMSA-N
Compound name
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

27
References

324
Patents

324.07397 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08125 164.0
[M+Na]+ 347.06319 168.9
[M-H]- 323.06669 161.7
[M+NH4]+ 342.10779 177.3
[M+K]+ 363.03713 168.0
[M+H-H2O]+ 307.07123 158.5
[M+HCOO]- 369.07217 174.6
[M+CH3COO]- 383.08782 204.5
[M+Na-2H]- 345.04864 167.3
[M]+ 324.07342 166.2
[M]- 324.07452 166.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe