PubChemLite - Medioresinol (C21H24O7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC

InChI

InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1

InChIKey

VJOBNGRIBLNUKN-BMHXQBNDSA-N

Compound name

4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol

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]+	389.15948	189.0
[M+Na]+	411.14142	200.4
[M+NH4]+	406.18602	195.2
[M+K]+	427.11536	200.0
[M-H]-	387.14492	195.1
[M+Na-2H]-	409.12687	191.1
[M]+	388.15165	192.2
[M]-	388.15275	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.15948

189.0

[M+Na]+

411.14142

200.4

[M+NH4]+

406.18602

195.2

[M+K]+

427.11536

200.0

[M-H]-

387.14492

195.1

[M+Na-2H]-

409.12687

191.1

[M]+

388.15165

192.2

[M]-

388.15275

192.2

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

Medioresinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe