CID 210563

Methyl-beta-picrotoxinate

Structural Information

Molecular Formula
C16H20O7
SMILES
CC1(C2C(C3C4(C(C2C(=O)O3)(O1)CC5C4(O5)C(=O)OC)C)O)C
InChI
InChI=1S/C16H20O7/c1-13(2)7-8-11(18)21-10(9(7)17)14(3)15(8,23-13)5-6-16(14,22-6)12(19)20-4/h6-10,17H,5H2,1-4H3
InChIKey
ZBXZKQNMMFSPCV-UHFFFAOYSA-N
Compound name
methyl 14-hydroxy-2,9,9-trimethyl-12-oxo-4,8,13-trioxapentacyclo[8.3.1.02,7.03,5.07,11]tetradecane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1209 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12818 159.0
[M+Na]+ 347.11012 169.4
[M-H]- 323.11362 163.0
[M+NH4]+ 342.15472 180.0
[M+K]+ 363.08406 169.5
[M+H-H2O]+ 307.11816 157.0
[M+HCOO]- 369.11910 161.1
[M+CH3COO]- 383.13475 170.0
[M+Na-2H]- 345.09557 168.1
[M]+ 324.12035 171.8
[M]- 324.12145 171.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.