Leucodelphinidin 3-[galactosyl-(1->4)-glucoside] (C27H34O18)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O

InChI

InChI=1S/C27H34O18/c28-5-13-17(35)18(36)20(38)26(42-13)44-24-14(6-29)43-27(21(39)19(24)37)45-25-15-9(31)3-8(30)4-12(15)41-23(22(25)40)7-1-10(32)16(34)11(33)2-7/h1-4,13-14,17-40H,5-6H2

InChIKey

QDZRWBGIKIHOHH-UHFFFAOYSA-N

Compound name

4-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

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]+	647.181776	236.5
[M+Na]+	669.163718	239.1
[M-H]-	645.167224	231.0
[M+NH4]+	664.208323	237.3
[M+K]+	685.137658	237.8
[M+H-H2O]+	629.171760	231.1
[M+HCOO]-	691.172701	239.2
[M+CH3COO]-	705.188351	243.2
[M+Na-2H]-	667.149166	261.0
[M]+	646.17395142	241.5
[M]-	646.17504858	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.181776

236.5

[M+Na]+

669.163718

239.1

[M-H]-

645.167224

231.0

[M+NH4]+

664.208323

237.3

[M+K]+

685.137658

237.8

[M+H-H2O]+

629.171760

231.1

[M+HCOO]-

691.172701

239.2

[M+CH3COO]-

705.188351

243.2

[M+Na-2H]-

667.149166

261.0

[M]+

646.17395142

241.5

[M]-

646.17504858

241.5

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

Leucodelphinidin 3-[galactosyl-(1->4)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe