CID 210604

Methyl-alpha-picrotoxinate

Structural Information

Molecular Formula
C16H20O7
SMILES
CC(=C)[C@@H]1[C@H]([C@H]2[C@@]3([C@]([C@@H]1C(=O)O2)(C[C@@H]4[C@]3(O4)C(=O)OC)O)C)O
InChI
InChI=1S/C16H20O7/c1-6(2)8-9-12(18)22-11(10(8)17)14(3)15(9,20)5-7-16(14,23-7)13(19)21-4/h7-11,17,20H,1,5H2,2-4H3/t7-,8+,9+,10-,11+,14-,15-,16+/m1/s1
InChIKey
FBDLPHODDMIQGI-IVFUWNIESA-N
Compound name
methyl (1R,2R,3S,5R,7R,8R,11R,12R)-7,11-dihydroxy-2-methyl-9-oxo-12-prop-1-en-2-yl-4,10-dioxatetracyclo[6.2.2.02,7.03,5]dodecane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1209 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.128176 168.6
[M+Na]+ 347.110118 177.3
[M-H]- 323.113624 168.3
[M+NH4]+ 342.154723 186.7
[M+K]+ 363.084058 176.0
[M+H-H2O]+ 307.118160 166.2
[M+HCOO]- 369.119101 169.4
[M+CH3COO]- 383.134751 212.6
[M+Na-2H]- 345.095566 176.3
[M]+ 324.12035142 178.8
[M]- 324.12144858 178.8
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.