6-hydroxyluteolin-5-beta-d-glucoside (C21H20O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O

InChI

InChI=1S/C21H20O12/c22-6-14-17(28)18(29)19(30)21(32-14)33-20-15-10(25)4-12(7-1-2-8(23)9(24)3-7)31-13(15)5-11(26)16(20)27/h1-5,14,17-19,21-24,26-30H,6H2/t14-,17-,18+,19-,21+/m1/s1

InChIKey

XJHWBSXROLODMH-VPRICQMDSA-N

Compound name

2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-5-[(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]+	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-hydroxyluteolin-5-beta-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe