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]+	389.159476	188.1
[M+Na]+	411.141418	195.5
[M-H]-	387.144924	198.6
[M+NH4]+	406.186023	200.6
[M+K]+	427.115358	194.9
[M+H-H2O]+	371.149460	182.7
[M+HCOO]-	433.150401	204.7
[M+CH3COO]-	447.166051	216.9
[M+Na-2H]-	409.126866	186.3
[M]+	388.15165142	193.8
[M]-	388.15274858	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.159476

188.1

[M+Na]+

411.141418

195.5

[M-H]-

387.144924

198.6

[M+NH4]+

406.186023

200.6

[M+K]+

427.115358

194.9

[M+H-H2O]+

371.149460

182.7

[M+HCOO]-

433.150401

204.7

[M+CH3COO]-

447.166051

216.9

[M+Na-2H]-

409.126866

186.3

[M]+

388.15165142

193.8

[M]-

388.15274858

193.8

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