PubChemLite - Pr toxin (C17H20O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]([C@@H]2[C@@H](O2)C3=CC(=O)[C@@]4(C[C@]13C)[C@@](O4)(C)C=O)OC(=O)C

InChI

InChI=1S/C17H20O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,7-8,12-14H,6H2,1-4H3/t8-,12+,13-,14+,15+,16+,17-/m0/s1

InChIKey

GSPFUBNBRPVALJ-VIEAGMIOSA-N

Compound name

[(1aR,2R,3R,3'S,3aR,5R,7bS)-3'-formyl-3,3',3a-trimethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate

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]+	321.13326	183.5
[M+Na]+	343.11520	193.0
[M-H]-	319.11870	192.2
[M+NH4]+	338.15980	192.3
[M+K]+	359.08914	196.1
[M+H-H2O]+	303.12324	180.3
[M+HCOO]-	365.12418	191.8
[M+CH3COO]-	379.13983	217.3
[M+Na-2H]-	341.10065	187.2
[M]+	320.12543	194.0
[M]-	320.12653	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.13326

183.5

[M+Na]+

343.11520

193.0

[M-H]-

319.11870

192.2

[M+NH4]+

338.15980

192.3

[M+K]+

359.08914

196.1

[M+H-H2O]+

303.12324

180.3

[M+HCOO]-

365.12418

191.8

[M+CH3COO]-

379.13983

217.3

[M+Na-2H]-

341.10065

187.2

[M]+

320.12543

194.0

[M]-

320.12653

194.0

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

Pr toxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe