PubChemLite - 8-hydroxypinoresinol (C20H22O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H22O7/c1-24-16-7-11(3-5-14(16)21)18-13-9-26-19(20(13,23)10-27-18)12-4-6-15(22)17(8-12)25-2/h3-8,13,18-19,21-23H,9-10H2,1-2H3/t13-,18-,19-,20-/m1/s1

InChIKey

CICMVLOHBZPXIT-WNISUXOKSA-N

Compound name

(3R,3aS,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-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]+	375.14385	183.6
[M+Na]+	397.12579	194.3
[M+NH4]+	392.17039	191.0
[M+K]+	413.09973	192.6
[M-H]-	373.12929	189.1
[M+Na-2H]-	395.11124	187.2
[M]+	374.13602	186.6
[M]-	374.13712	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.14385

183.6

[M+Na]+

397.12579

194.3

[M+NH4]+

392.17039

191.0

[M+K]+

413.09973

192.6

[M-H]-

373.12929

189.1

[M+Na-2H]-

395.11124

187.2

[M]+

374.13602

186.6

[M]-

374.13712

186.6

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

8-hydroxypinoresinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe