6-hydroxykaempferol 7-glucoside (C21H20O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O

InChI

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

InChIKey

IYEWEDZIDUAUTD-UHFFFAOYSA-N

Compound name

3,5,6-trihydroxy-2-(4-hydroxyphenyl)-7-[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]+	465.102776	204.7
[M+Na]+	487.084718	211.0
[M-H]-	463.088224	207.9
[M+NH4]+	482.129323	205.9
[M+K]+	503.058658	211.6
[M+H-H2O]+	447.092760	195.3
[M+HCOO]-	509.093701	210.6
[M+CH3COO]-	523.109351	226.6
[M+Na-2H]-	485.070166	203.4
[M]+	464.09495142	206.8
[M]-	464.09604858	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.102776

204.7

[M+Na]+

487.084718

211.0

[M-H]-

463.088224

207.9

[M+NH4]+

482.129323

205.9

[M+K]+

503.058658

211.6

[M+H-H2O]+

447.092760

195.3

[M+HCOO]-

509.093701

210.6

[M+CH3COO]-

523.109351

226.6

[M+Na-2H]-

485.070166

203.4

[M]+

464.09495142

206.8

[M]-

464.09604858

206.8

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

6-hydroxykaempferol 7-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe