Myricetin-3-o-(6""-o-galloyl)-b-d-galactopyranoside (C28H28O16)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O

InChI

InChI=1S/C28H28O16/c29-11-5-13(30)12-7-19(26(42-18(12)6-11)9-1-14(31)21(35)15(32)2-9)43-28-25(39)24(38)23(37)20(44-28)8-41-27(40)10-3-16(33)22(36)17(34)4-10/h1-6,19-20,23-26,28-39H,7-8H2

InChIKey

RQKBWDDNIBGBFY-UHFFFAOYSA-N

Compound name

[6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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]+	621.145036	234.2
[M+Na]+	643.126978	238.9
[M-H]-	619.130484	231.1
[M+NH4]+	638.171583	236.1
[M+K]+	659.100918	234.0
[M+H-H2O]+	603.135020	224.4
[M+HCOO]-	665.135961	238.0
[M+CH3COO]-	679.151611	242.1
[M+Na-2H]-	641.112426	257.3
[M]+	620.13721142	245.9
[M]-	620.13830858	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.145036

234.2

[M+Na]+

643.126978

238.9

[M-H]-

619.130484

231.1

[M+NH4]+

638.171583

236.1

[M+K]+

659.100918

234.0

[M+H-H2O]+

603.135020

224.4

[M+HCOO]-

665.135961

238.0

[M+CH3COO]-

679.151611

242.1

[M+Na-2H]-

641.112426

257.3

[M]+

620.13721142

245.9

[M]-

620.13830858

245.9

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

Myricetin-3-o-(6""-o-galloyl)-b-d-galactopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe