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]+ 325.128176 159.0
[M+Na]+ 347.110118 169.4
[M-H]- 323.113624 163.0
[M+NH4]+ 342.154723 180.0
[M+K]+ 363.084058 169.5
[M+H-H2O]+ 307.118160 157.0
[M+HCOO]- 369.119101 161.1
[M+CH3COO]- 383.134751 170.0
[M+Na-2H]- 345.095566 168.1
[M]+ 324.12035142 171.8
[M]- 324.12144858 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.