PubChemLite - 6-hydroxykaempferol 3-glucoside (C21H20O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O

InChI

InChI=1S/C21H20O12/c22-6-11-14(26)17(29)18(30)21(32-11)33-20-16(28)12-10(5-9(24)13(25)15(12)27)31-19(20)7-1-3-8(23)4-2-7/h1-5,11,14,17-18,21-27,29-30H,6H2

InChIKey

DIYGQKBUNSAYQA-UHFFFAOYSA-N

Compound name

5,6,7-trihydroxy-2-(4-hydroxyphenyl)-3-[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]+	465.10278	205.5
[M+Na]+	487.08472	216.3
[M+NH4]+	482.12932	206.9
[M+K]+	503.05866	216.1
[M-H]-	463.08822	208.2
[M+Na-2H]-	485.07017	204.4
[M]+	464.09495	207.3
[M]-	464.09605	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.10278

205.5

[M+Na]+

487.08472

216.3

[M+NH4]+

482.12932

206.9

[M+K]+

503.05866

216.1

[M-H]-

463.08822

208.2

[M+Na-2H]-

485.07017

204.4

[M]+

464.09495

207.3

[M]-

464.09605

207.3

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

6-hydroxykaempferol 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe