CID 161704

Panepoxydone

Structural Information

Molecular Formula
C11H14O4
SMILES
CC(=CC(C1=C[C@H]([C@H]2[C@@H](C1=O)O2)O)O)C
InChI
InChI=1S/C11H14O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7-8,10-13H,1-2H3/t7?,8-,10+,11-/m1/s1
InChIKey
MBXKEYXHJAZKBP-VQZXEUHYSA-N
Compound name
(1S,5R,6S)-5-hydroxy-3-(1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

109
Patents

210.0892 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09648 145.1
[M+Na]+ 233.07842 156.5
[M+NH4]+ 228.12302 152.4
[M+K]+ 249.05236 154.6
[M-H]- 209.08192 152.7
[M+Na-2H]- 231.06387 148.8
[M]+ 210.08865 149.7
[M]- 210.08975 149.7
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.