PubChemLite - 5,7-dihydroxy-8,3',4',5'-tetramethoxyflavone 6-c-glucoside (C25H28O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)C4C(C(C(C(O4)CO)O)O)O)O

InChI

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

InChIKey

FUJFYAOYGILVAO-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-8-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4,5-trimethoxyphenyl)chromen-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	224.2
[M+Na]+	559.14222	230.5
[M-H]-	535.14572	229.9
[M+NH4]+	554.18682	224.1
[M+K]+	575.11616	233.4
[M+H-H2O]+	519.15026	213.6
[M+HCOO]-	581.15120	231.5
[M+CH3COO]-	595.16685	246.6
[M+Na-2H]-	557.12767	220.9
[M]+	536.15245	232.9
[M]-	536.15355	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.16028

224.2

[M+Na]+

559.14222

230.5

[M-H]-

535.14572

229.9

[M+NH4]+

554.18682

224.1

[M+K]+

575.11616

233.4

[M+H-H2O]+

519.15026

213.6

[M+HCOO]-

581.15120

231.5

[M+CH3COO]-

595.16685

246.6

[M+Na-2H]-

557.12767

220.9

[M]+

536.15245

232.9

[M]-

536.15355

232.9

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

5,7-dihydroxy-8,3',4',5'-tetramethoxyflavone 6-c-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe