PubChemLite - Quercetagitrin (C21H20O13)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O

InChI

InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/t11-,14-,17+,19-,21-/m1/s1

InChIKey

IDTDRZPBDLMCLB-HSOQPIRZSA-N

Compound name

2-(3,4-dihydroxyphenyl)-3,5,6-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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.

Quercetagitrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe