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]+ 199.060106 138.9
[M+Na]+ 221.042048 147.6
[M-H]- 197.045554 142.3
[M+NH4]+ 216.086653 151.8
[M+K]+ 237.015988 145.2
[M+H-H2O]+ 181.050090 133.8
[M+HCOO]- 243.051031 154.6
[M+CH3COO]- 257.066681 182.3
[M+Na-2H]- 219.027496 142.9
[M]+ 198.05228142 140.4
[M]- 198.05337858 140.4
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.