CID 170454766

(6r)-7-hydroxy-3-[(z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C13H12N2O4S2
SMILES
CC1=C(SC=N1)/C=C\C2=C(N3[C@@H](C(C3=O)O)SC2)C(=O)O
InChI
InChI=1S/C13H12N2O4S2/c1-6-8(21-5-14-6)3-2-7-4-20-12-10(16)11(17)15(12)9(7)13(18)19/h2-3,5,10,12,16H,4H2,1H3,(H,18,19)/b3-2-/t10?,12-/m1/s1
InChIKey
HZYVXKJYDCBMDL-NGVWMVCFSA-N
Compound name
(6R)-7-hydroxy-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-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

324.02383 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.031106 164.3
[M+Na]+ 347.013048 169.9
[M-H]- 323.016554 165.7
[M+NH4]+ 342.057653 171.4
[M+K]+ 362.986988 167.6
[M+H-H2O]+ 307.021090 152.5
[M+HCOO]- 369.022031 168.8
[M+CH3COO]- 383.037681 203.0
[M+Na-2H]- 344.998496 160.4
[M]+ 324.02328142 174.6
[M]- 324.02437858 174.6
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.