PubChemLite - Pinoresinol (C20H22O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1

InChIKey

HGXBRUKMWQGOIE-AFHBHXEDSA-N

Compound name

4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-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]+	359.14891	181.0
[M+Na]+	381.13085	188.4
[M-H]-	357.13435	191.3
[M+NH4]+	376.17545	194.6
[M+K]+	397.10479	187.1
[M+H-H2O]+	341.13889	175.7
[M+HCOO]-	403.13983	197.9
[M+CH3COO]-	417.15548	192.2
[M+Na-2H]-	379.11630	180.0
[M]+	358.14108	184.5
[M]-	358.14218	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.14891

181.0

[M+Na]+

381.13085

188.4

[M-H]-

357.13435

191.3

[M+NH4]+

376.17545

194.6

[M+K]+

397.10479

187.1

[M+H-H2O]+

341.13889

175.7

[M+HCOO]-

403.13983

197.9

[M+CH3COO]-

417.15548

192.2

[M+Na-2H]-

379.11630

180.0

[M]+

358.14108

184.5

[M]-

358.14218

184.5

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

Pinoresinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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