PubChemLite - (z)-resveratrol 3-(2''-sulfoglucoside) (C20H22O11S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H22O11S/c21-10-16-17(24)18(25)19(31-32(26,27)28)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

NSGOKDPIHZLAAL-UPHRSURJSA-N

Compound name

[4,5-dihydroxy-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(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]+	471.09558	200.6
[M+Na]+	493.07752	204.0
[M-H]-	469.08102	202.7
[M+NH4]+	488.12212	202.9
[M+K]+	509.05146	201.8
[M+H-H2O]+	453.08556	192.3
[M+HCOO]-	515.08650	205.8
[M+CH3COO]-	529.10215	220.6
[M+Na-2H]-	491.06297	200.4
[M]+	470.08775	202.9
[M]-	470.08885	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.09558

200.6

[M+Na]+

493.07752

204.0

[M-H]-

469.08102

202.7

[M+NH4]+

488.12212

202.9

[M+K]+

509.05146

201.8

[M+H-H2O]+

453.08556

192.3

[M+HCOO]-

515.08650

205.8

[M+CH3COO]-

529.10215

220.6

[M+Na-2H]-

491.06297

200.4

[M]+

470.08775

202.9

[M]-

470.08885

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-(2''-sulfoglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe