PubChemLite - Piceatannol 4'-galloylglucoside (C27H26O13)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C\C2=CC(=CC(=C2)O)O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O

InChI

InChI=1S/C27H26O13/c28-15-5-13(6-16(29)10-15)2-1-12-3-4-20(17(30)7-12)39-27-25(36)24(35)23(34)21(40-27)11-38-26(37)14-8-18(31)22(33)19(32)9-14/h1-10,21,23-25,27-36H,11H2/b2-1-

InChIKey

WBKDRBRGYHZWCT-UPHRSURJSA-N

Compound name

[6-[4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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]+	559.14458	226.5
[M+Na]+	581.12652	230.0
[M-H]-	557.13002	229.1
[M+NH4]+	576.17112	222.8
[M+K]+	597.10046	228.9
[M+H-H2O]+	541.13456	215.6
[M+HCOO]-	603.13550	228.2
[M+CH3COO]-	617.15115	242.0
[M+Na-2H]-	579.11197	245.8
[M]+	558.13675	236.4
[M]-	558.13785	236.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.14458

226.5

[M+Na]+

581.12652

230.0

[M-H]-

557.13002

229.1

[M+NH4]+

576.17112

222.8

[M+K]+

597.10046

228.9

[M+H-H2O]+

541.13456

215.6

[M+HCOO]-

603.13550

228.2

[M+CH3COO]-

617.15115

242.0

[M+Na-2H]-

579.11197

245.8

[M]+

558.13675

236.4

[M]-

558.13785

236.4

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

Piceatannol 4'-galloylglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe