CID 89851852

Durlobactam

Structural Information

Molecular Formula
C8H11N3O6S
SMILES
CC1=C[C@@H]2CN([C@@H]1C(=O)N)C(=O)N2OS(=O)(=O)O
InChI
InChI=1S/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/t5-,6+/m1/s1
InChIKey
BISPBXFUKNXOQY-RITPCOANSA-N
Compound name
[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

42
References

140
Patents

277.03687 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04415 155.7
[M+Na]+ 300.02609 164.3
[M-H]- 276.02959 154.7
[M+NH4]+ 295.07069 171.8
[M+K]+ 316.00003 162.6
[M+H-H2O]+ 260.03413 151.2
[M+HCOO]- 322.03507 166.9
[M+CH3COO]- 336.05072 195.2
[M+Na-2H]- 298.01154 158.0
[M]+ 277.03632 158.8
[M]- 277.03742 158.8
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