Pinoresinol monomethyl ether (C21H24O6)

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)O)OC)OC

InChI

InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21+/m0/s1

InChIKey

CPJKKWDCUOOTEW-VUEDXXQZSA-N

Compound name

4-[(3S,3aR,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol

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]+	373.164576	185.5
[M+Na]+	395.146518	192.9
[M-H]-	371.150024	196.9
[M+NH4]+	390.191123	199.2
[M+K]+	411.120458	192.2
[M+H-H2O]+	355.154560	179.7
[M+HCOO]-	417.155501	203.6
[M+CH3COO]-	431.171151	215.3
[M+Na-2H]-	393.131966	184.3
[M]+	372.15675142	191.1
[M]-	372.15784858	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.164576

185.5

[M+Na]+

395.146518

192.9

[M-H]-

371.150024

196.9

[M+NH4]+

390.191123

199.2

[M+K]+

411.120458

192.2

[M+H-H2O]+

355.154560

179.7

[M+HCOO]-

417.155501

203.6

[M+CH3COO]-

431.171151

215.3

[M+Na-2H]-

393.131966

184.3

[M]+

372.15675142

191.1

[M]-

372.15784858

191.1

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

Pinoresinol monomethyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe