CID 11221491

(6r,7r)-7-amino-3-[[(2-furanylcarbonyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C13H12N2O5S2
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)CSC(=O)C3=CC=CO3
InChI
InChI=1S/C13H12N2O5S2/c14-8-10(16)15-9(12(17)18)6(4-21-11(8)15)5-22-13(19)7-2-1-3-20-7/h1-3,8,11H,4-5,14H2,(H,17,18)/t8-,11-/m1/s1
InChIKey
ZMPDMYFTSINIIZ-LDYMZIIASA-N
Compound name
(6R,7R)-7-amino-3-(furan-2-carbonylsulfanylmethyl)-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

5
Patents

340.01877 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.02605 167.5
[M+Na]+ 363.00799 170.8
[M-H]- 339.01149 171.1
[M+NH4]+ 358.05259 173.4
[M+K]+ 378.98193 171.3
[M+H-H2O]+ 323.01603 155.0
[M+HCOO]- 385.01697 173.3
[M+CH3COO]- 399.03262 209.0
[M+Na-2H]- 360.99344 164.6
[M]+ 340.01822 178.1
[M]- 340.01932 178.1
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