PubChemLite - 3,6-diglucopyranosyl-5,7-dihydroxy-4'-methoxyflavone (C28H32O15)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C28H32O15/c1-40-10-4-2-9(3-5-10)26-17(28-25(39)23(37)19(33)14(8-30)43-28)21(35)16-12(41-26)6-11(31)15(20(16)34)27-24(38)22(36)18(32)13(7-29)42-27/h2-6,13-14,18-19,22-25,27-34,36-39H,7-8H2,1H3

InChIKey

RRYBNEMBSQZZBH-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(4-methoxyphenyl)-3,6-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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]+	609.18141	235.5
[M+Na]+	631.16335	239.8
[M-H]-	607.16685	231.1
[M+NH4]+	626.20795	237.1
[M+K]+	647.13729	235.9
[M+H-H2O]+	591.17139	228.7
[M+HCOO]-	653.17233	239.0
[M+CH3COO]-	667.18798	243.1
[M+Na-2H]-	629.14880	259.4
[M]+	608.17358	245.6
[M]-	608.17468	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.18141

235.5

[M+Na]+

631.16335

239.8

[M-H]-

607.16685

231.1

[M+NH4]+

626.20795

237.1

[M+K]+

647.13729

235.9

[M+H-H2O]+

591.17139

228.7

[M+HCOO]-

653.17233

239.0

[M+CH3COO]-

667.18798

243.1

[M+Na-2H]-

629.14880

259.4

[M]+

608.17358

245.6

[M]-

608.17468

245.6

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

3,6-diglucopyranosyl-5,7-dihydroxy-4'-methoxyflavone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe