CID 130313

Sulbactam

Structural Information

Molecular Formula
C8H11NO5S
SMILES
CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C
InChI
InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
InChIKey
FKENQMMABCRJMK-RITPCOANSA-N
Compound name
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2196
References

21479
Patents

233.0358 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.043076 141.2
[M+Na]+ 256.025018 149.4
[M-H]- 232.028524 143.5
[M+NH4]+ 251.069623 157.7
[M+K]+ 271.998958 150.5
[M+H-H2O]+ 216.033060 134.2
[M+HCOO]- 278.034001 154.0
[M+CH3COO]- 292.049651 188.1
[M+Na-2H]- 254.010466 143.3
[M]+ 233.03525142 154.0
[M]- 233.03634858 154.0
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