CID 67877203

Sulbactam impurity 40

Structural Information

Molecular Formula
C8H11NO4S
SMILES
CC1([C@@H](N2[C@H](S1)C(C2=O)O)C(=O)O)C
InChI
InChI=1S/C8H11NO4S/c1-8(2)4(7(12)13)9-5(11)3(10)6(9)14-8/h3-4,6,10H,1-2H3,(H,12,13)/t3?,4-,6+/m0/s1
InChIKey
RVDOSKCYRIZNAD-FLAGSPETSA-N
Compound name
(2S,5R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

217.04088 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.048156 141.9
[M+Na]+ 240.030098 148.7
[M-H]- 216.033604 142.6
[M+NH4]+ 235.074703 156.5
[M+K]+ 256.004038 149.5
[M+H-H2O]+ 200.038140 133.5
[M+HCOO]- 262.039081 152.7
[M+CH3COO]- 276.054731 185.3
[M+Na-2H]- 238.015546 141.5
[M]+ 217.04033142 152.3
[M]- 217.04142858 152.3
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