PubChemLite - Myricetin 3'-glucoside (C21H20O13)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)OC2C(C(C(C(O2)CO)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O

InChI

InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2

InChIKey

ZJYAVUPWMNHHEU-UHFFFAOYSA-N

Compound name

2-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one

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]+	481.09768	208.7
[M+Na]+	503.07962	218.8
[M+NH4]+	498.12422	209.1
[M+K]+	519.05356	214.9
[M-H]-	479.08312	210.6
[M+Na-2H]-	501.06507	226.3
[M]+	480.08985	210.1
[M]-	480.09095	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.09768

208.7

[M+Na]+

503.07962

218.8

[M+NH4]+

498.12422

209.1

[M+K]+

519.05356

214.9

[M-H]-

479.08312

210.6

[M+Na-2H]-

501.06507

226.3

[M]+

480.08985

210.1

[M]-

480.09095

210.1

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

Myricetin 3'-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe