CID 170454853

(2s,5r,6r)-3,3-dimethyl-6-(oxaldehydoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C10H12N2O5S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C=O)C(=O)O)C
InChI
InChI=1S/C10H12N2O5S/c1-10(2)6(9(16)17)12-7(15)5(8(12)18-10)11-4(14)3-13/h3,5-6,8H,1-2H3,(H,11,14)(H,16,17)/t5-,6+,8-/m1/s1
InChIKey
IZGDDZCBZBJXID-GKROBHDKSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-6-(oxaldehydoylamino)-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

0
Patents

272.0467 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.053976 156.8
[M+Na]+ 295.035918 161.7
[M-H]- 271.039424 158.2
[M+NH4]+ 290.080523 168.9
[M+K]+ 311.009858 163.0
[M+H-H2O]+ 255.043960 147.0
[M+HCOO]- 317.044901 168.6
[M+CH3COO]- 331.060551 199.2
[M+Na-2H]- 293.021366 155.5
[M]+ 272.04615142 168.0
[M]- 272.04724858 168.0
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

No patent data available for this compound.