PubChemLite - Trans-resveratrol 4'-o-glucuronide (C20H20O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1

InChIKey

CDEBVTGYVFHDMA-OTPOQTMVSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	405.11800	191.0
[M+Na]+	427.09994	195.5
[M-H]-	403.10344	193.9
[M+NH4]+	422.14454	196.0
[M+K]+	443.07388	193.1
[M+H-H2O]+	387.10798	182.6
[M+HCOO]-	449.10892	201.0
[M+CH3COO]-	463.12457	212.8
[M+Na-2H]-	425.08539	188.3
[M]+	404.11017	189.0
[M]-	404.11127	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.11800

191.0

[M+Na]+

427.09994

195.5

[M-H]-

403.10344

193.9

[M+NH4]+

422.14454

196.0

[M+K]+

443.07388

193.1

[M+H-H2O]+

387.10798

182.6

[M+HCOO]-

449.10892

201.0

[M+CH3COO]-

463.12457

212.8

[M+Na-2H]-

425.08539

188.3

[M]+

404.11017

189.0

[M]-

404.11127

189.0

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

Trans-resveratrol 4'-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe