(+)-6-hydroxypinoresinol (C20H22O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H22O7/c1-24-17-7-11(3-5-15(17)21)19-13-9-27-20(23,14(13)10-26-19)12-4-6-16(22)18(8-12)25-2/h3-8,13-14,19,21-23H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1

InChIKey

JGWZMWCBIAYEIJ-AFHBHXEDSA-N

Compound name

(3S,3aR,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-ol

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]+	375.143846	182.8
[M+Na]+	397.125788	190.5
[M-H]-	373.129294	192.0
[M+NH4]+	392.170393	197.0
[M+K]+	413.099728	189.4
[M+H-H2O]+	357.133830	178.0
[M+HCOO]-	419.134771	198.3
[M+CH3COO]-	433.150421	210.1
[M+Na-2H]-	395.111236	183.2
[M]+	374.13602142	186.5
[M]-	374.13711858	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.143846

182.8

[M+Na]+

397.125788

190.5

[M-H]-

373.129294

192.0

[M+NH4]+

392.170393

197.0

[M+K]+

413.099728

189.4

[M+H-H2O]+

357.133830

178.0

[M+HCOO]-

419.134771

198.3

[M+CH3COO]-

433.150421

210.1

[M+Na-2H]-

395.111236

183.2

[M]+

374.13602142

186.5

[M]-

374.13711858

186.5

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

(+)-6-hydroxypinoresinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe