CID 86583392

(3e)-3-[(1r,5r,6s)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]pyruvate

Structural Information

Molecular Formula
C9H10O5
SMILES
C1C/C(=C\C(=O)C(=O)O)/[C@@H]2[C@H]([C@@H]1O)O2
InChI
InChI=1S/C9H10O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h3,5,7-8,10H,1-2H2,(H,12,13)/b4-3+/t5-,7-,8+/m1/s1
InChIKey
AWPQUULTGMQXTH-UXOMXHMNSA-N
Compound name
(3E)-3-[(1R,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-ylidene]-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

198.05283 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.06011 141.4
[M+Na]+ 221.04205 151.6
[M+NH4]+ 216.08665 148.1
[M+K]+ 237.01599 150.4
[M-H]- 197.04555 148.1
[M+Na-2H]- 219.02750 144.4
[M]+ 198.05228 145.4
[M]- 198.05338 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.