PubChemLite - 8-acetoxypinoresinol 4-glucoside (C28H34O13)

Structural Information

Molecular Formula

SMILES

CC(=O)OC12COC(C1COC2C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)C5=CC(=C(C=C5)O)OC

InChI

InChI=1S/C28H34O13/c1-13(30)41-28-12-38-25(14-4-6-17(31)19(8-14)35-2)16(28)11-37-26(28)15-5-7-18(20(9-15)36-3)39-27-24(34)23(33)22(32)21(10-29)40-27/h4-9,16,21-27,29,31-34H,10-12H2,1-3H3

InChIKey

ARPKCZZZMDEOIF-UHFFFAOYSA-N

Compound name

[6-(4-hydroxy-3-methoxyphenyl)-3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate

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]+	579.20723	226.3
[M+Na]+	601.18917	228.4
[M-H]-	577.19267	235.8
[M+NH4]+	596.23377	228.4
[M+K]+	617.16311	232.4
[M+H-H2O]+	561.19721	221.2
[M+HCOO]-	623.19815	231.4
[M+CH3COO]-	637.21380	249.1
[M+Na-2H]-	599.17462	251.5
[M]+	578.19940	232.3
[M]-	578.20050	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.20723

226.3

[M+Na]+

601.18917

228.4

[M-H]-

577.19267

235.8

[M+NH4]+

596.23377

228.4

[M+K]+

617.16311

232.4

[M+H-H2O]+

561.19721

221.2

[M+HCOO]-

623.19815

231.4

[M+CH3COO]-

637.21380

249.1

[M+Na-2H]-

599.17462

251.5

[M]+

578.19940

232.3

[M]-

578.20050

232.3

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

8-acetoxypinoresinol 4-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe