PubChemLite - Picrotoxinin (C15H16O6)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C

InChI

InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1

InChIKey

PIMZUZSSNYHVCU-YKWPQBAZSA-N

Compound name

(1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	293.10198	163.2
[M+Na]+	315.08392	172.4
[M+NH4]+	310.12852	175.5
[M+K]+	331.05786	171.0
[M-H]-	291.08742	172.5
[M+Na-2H]-	313.06937	164.0
[M]+	292.09415	168.6
[M]-	292.09525	168.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

293.10198

163.2

[M+Na]+

315.08392

172.4

[M+NH4]+

310.12852

175.5

[M+K]+

331.05786

171.0

[M-H]-

291.08742

172.5

[M+Na-2H]-

313.06937

164.0

[M]+

292.09415

168.6

[M]-

292.09525

168.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Picrotoxinin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe