PubChemLite - Eupatoriopicrine (C20H26O6)

Structural Information

Molecular Formula

SMILES

C/C/1=C/[C@@H]2[C@@H]([C@@H](C/C(=C\CC1)/C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2

InChI

InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9-,13-6-,15-7+/t16-,17-,18+/m1/s1

InChIKey

VWJYWGYJIDQUEG-UPCUBGMPSA-N

Compound name

[(3aR,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate

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]+	363.18022	182.8
[M+Na]+	385.16216	188.0
[M-H]-	361.16566	182.4
[M+NH4]+	380.20676	193.4
[M+K]+	401.13610	185.9
[M+H-H2O]+	345.17020	181.2
[M+HCOO]-	407.17114	195.6
[M+CH3COO]-	421.18679	208.2
[M+Na-2H]-	383.14761	178.0
[M]+	362.17239	180.8
[M]-	362.17349	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18022

182.8

[M+Na]+

385.16216

188.0

[M-H]-

361.16566

182.4

[M+NH4]+

380.20676

193.4

[M+K]+

401.13610

185.9

[M+H-H2O]+

345.17020

181.2

[M+HCOO]-

407.17114

195.6

[M+CH3COO]-

421.18679

208.2

[M+Na-2H]-

383.14761

178.0

[M]+

362.17239

180.8

[M]-

362.17349

180.8

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

Eupatoriopicrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe