PubChemLite - 5,4'-dihidroxy-7,8,2',3'-tetramethoxy flavone 5-glucoside (C25H28O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C=C(O2)C4=C(C(=C(C=C4)O)OC)OC)OC

InChI

InChI=1S/C25H28O13/c1-32-15-8-14(37-25-20(31)19(30)18(29)16(9-26)38-25)17-12(28)7-13(36-24(17)23(15)35-4)10-5-6-11(27)22(34-3)21(10)33-2/h5-8,16,18-20,25-27,29-31H,9H2,1-4H3

InChIKey

DOOHDGFTLGCFTC-UHFFFAOYSA-N

Compound name

2-(4-hydroxy-2,3-dimethoxyphenyl)-7,8-dimethoxy-5-[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]+	537.16028	222.4
[M+Na]+	559.14222	228.5
[M-H]-	535.14572	229.1
[M+NH4]+	554.18682	222.7
[M+K]+	575.11616	231.8
[M+H-H2O]+	519.15026	211.5
[M+HCOO]-	581.15120	231.4
[M+CH3COO]-	595.16685	246.4
[M+Na-2H]-	557.12767	220.3
[M]+	536.15245	232.3
[M]-	536.15355	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.16028

222.4

[M+Na]+

559.14222

228.5

[M-H]-

535.14572

229.1

[M+NH4]+

554.18682

222.7

[M+K]+

575.11616

231.8

[M+H-H2O]+

519.15026

211.5

[M+HCOO]-

581.15120

231.4

[M+CH3COO]-

595.16685

246.4

[M+Na-2H]-

557.12767

220.3

[M]+

536.15245

232.3

[M]-

536.15355

232.3

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

5,4'-dihidroxy-7,8,2',3'-tetramethoxy flavone 5-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe