PubChemLite - Pinoresinol dimethyl ether (C22H26O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC

InChI

InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1

InChIKey

PEUUVVGQIVMSAW-RZTYQLBFSA-N

Compound name

(3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan

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]+	387.18022	190.1
[M+Na]+	409.16216	197.4
[M-H]-	385.16566	202.6
[M+NH4]+	404.20676	203.9
[M+K]+	425.13610	197.3
[M+H-H2O]+	369.17020	183.9
[M+HCOO]-	431.17114	209.3
[M+CH3COO]-	445.18679	220.4
[M+Na-2H]-	407.14761	188.7
[M]+	386.17239	197.6
[M]-	386.17349	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.18022

190.1

[M+Na]+

409.16216

197.4

[M-H]-

385.16566

202.6

[M+NH4]+

404.20676

203.9

[M+K]+

425.13610

197.3

[M+H-H2O]+

369.17020

183.9

[M+HCOO]-

431.17114

209.3

[M+CH3COO]-

445.18679

220.4

[M+Na-2H]-

407.14761

188.7

[M]+

386.17239

197.6

[M]-

386.17349

197.6

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

Pinoresinol dimethyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe