(z)-resveratrol 3-(4''-sulfoglucoside) (C20H22O11S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H22O11S/c21-10-16-19(31-32(26,27)28)17(24)18(25)20(30-16)29-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-25H,10H2,(H,26,27,28)/b2-1-

InChIKey

AUBJHOOEDBNQCQ-UPHRSURJSA-N

Compound name

[4,5-dihydroxy-6-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

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]+	471.095576	200.6
[M+Na]+	493.077518	204.0
[M-H]-	469.081024	202.7
[M+NH4]+	488.122123	202.9
[M+K]+	509.051458	201.8
[M+H-H2O]+	453.085560	192.3
[M+HCOO]-	515.086501	205.8
[M+CH3COO]-	529.102151	220.6
[M+Na-2H]-	491.062966	200.4
[M]+	470.08775142	202.9
[M]-	470.08884858	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.095576

200.6

[M+Na]+

493.077518

204.0

[M-H]-

469.081024

202.7

[M+NH4]+

488.122123

202.9

[M+K]+

509.051458

201.8

[M+H-H2O]+

453.085560

192.3

[M+HCOO]-

515.086501

205.8

[M+CH3COO]-

529.102151

220.6

[M+Na-2H]-

491.062966

200.4

[M]+

470.08775142

202.9

[M]-

470.08884858

202.9

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

(z)-resveratrol 3-(4''-sulfoglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe