Piceatannol 3,4'-diglucoside (C26H32O14)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C\C2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-6-12(5-13(29)8-14)2-1-11-3-4-16(15(30)7-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1-

InChIKey

UWGYRKQDXBYOFK-UPHRSURJSA-N

Compound name

2-[2-hydroxy-4-[(Z)-2-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	569.186476	226.7
[M+Na]+	591.168418	230.4
[M-H]-	567.171924	221.4
[M+NH4]+	586.213023	227.5
[M+K]+	607.142358	226.3
[M+H-H2O]+	551.176460	216.1
[M+HCOO]-	613.177401	229.6
[M+CH3COO]-	627.193051	244.5
[M+Na-2H]-	589.153866	249.4
[M]+	568.17865142	232.4
[M]-	568.17974858	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.186476

226.7

[M+Na]+

591.168418

230.4

[M-H]-

567.171924

221.4

[M+NH4]+

586.213023

227.5

[M+K]+

607.142358

226.3

[M+H-H2O]+

551.176460

216.1

[M+HCOO]-

613.177401

229.6

[M+CH3COO]-

627.193051

244.5

[M+Na-2H]-

589.153866

249.4

[M]+

568.17865142

232.4

[M]-

568.17974858

232.4

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

Piceatannol 3,4'-diglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe