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]+ 325.12818 168.6
[M+Na]+ 347.11012 177.3
[M-H]- 323.11362 168.3
[M+NH4]+ 342.15472 186.7
[M+K]+ 363.08406 176.0
[M+H-H2O]+ 307.11816 166.2
[M+HCOO]- 369.11910 169.4
[M+CH3COO]- 383.13475 212.6
[M+Na-2H]- 345.09557 176.3
[M]+ 324.12035 178.8
[M]- 324.12145 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.