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

9
References

0
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 143.3
[M+Na]+ 233.07842 152.9
[M-H]- 209.08192 147.2
[M+NH4]+ 228.12302 156.4
[M+K]+ 249.05236 150.0
[M+H-H2O]+ 193.08646 138.3
[M+HCOO]- 255.08740 159.5
[M+CH3COO]- 269.10305 187.5
[M+Na-2H]- 231.06387 146.6
[M]+ 210.08865 146.5
[M]- 210.08975 146.5
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

patents stripe