PubChemLite - Juglanin (C20H18O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O

InChI

InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1

InChIKey

POQICXMTUPVZMX-UXYNSRGZSA-N

Compound name

3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)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]+	419.09728	191.2
[M+Na]+	441.07922	199.0
[M-H]-	417.08272	197.3
[M+NH4]+	436.12382	197.6
[M+K]+	457.05316	198.1
[M+H-H2O]+	401.08726	184.1
[M+HCOO]-	463.08820	202.8
[M+CH3COO]-	477.10385	216.8
[M+Na-2H]-	439.06467	190.8
[M]+	418.08945	194.7
[M]-	418.09055	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.09728

191.2

[M+Na]+

441.07922

199.0

[M-H]-

417.08272

197.3

[M+NH4]+

436.12382

197.6

[M+K]+

457.05316

198.1

[M+H-H2O]+

401.08726

184.1

[M+HCOO]-

463.08820

202.8

[M+CH3COO]-

477.10385

216.8

[M+Na-2H]-

439.06467

190.8

[M]+

418.08945

194.7

[M]-

418.09055

194.7

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

Juglanin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe