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 138.9
[M+Na]+ 221.04205 147.6
[M-H]- 197.04555 142.3
[M+NH4]+ 216.08665 151.8
[M+K]+ 237.01599 145.2
[M+H-H2O]+ 181.05009 133.8
[M+HCOO]- 243.05103 154.6
[M+CH3COO]- 257.06668 182.3
[M+Na-2H]- 219.02750 142.9
[M]+ 198.05228 140.4
[M]- 198.05338 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.