CID 170456161

(6r)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C10H11NO6S
SMILES
CC(=O)OCC1=C(N2[C@@H](C(C2=O)O)SC1)C(=O)O
InChI
InChI=1S/C10H11NO6S/c1-4(12)17-2-5-3-18-9-7(13)8(14)11(9)6(5)10(15)16/h7,9,13H,2-3H2,1H3,(H,15,16)/t7?,9-/m1/s1
InChIKey
XTWQLLFBONPCAR-NHSZFOGYSA-N
Compound name
(6R)-3-(acetyloxymethyl)-7-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.0307 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.037976 152.9
[M+Na]+ 296.019918 157.3
[M-H]- 272.023424 152.6
[M+NH4]+ 291.064523 160.9
[M+K]+ 311.993858 158.9
[M+H-H2O]+ 256.027960 141.1
[M+HCOO]- 318.028901 161.8
[M+CH3COO]- 332.044551 195.5
[M+Na-2H]- 294.005366 151.5
[M]+ 273.03015142 164.0
[M]- 273.03124858 164.0
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.