PubChemLite - Juglalin (C20H18O10)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O

InChI

InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20-/m0/s1

InChIKey

RNVUDWOQYYWXBJ-IEGSVRCHSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-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	194.4
[M+Na]+	441.07922	207.0
[M+NH4]+	436.12382	197.8
[M+K]+	457.05316	204.9
[M-H]-	417.08272	199.0
[M+Na-2H]-	439.06467	196.1
[M]+	418.08945	197.2
[M]-	418.09055	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.09728

194.4

[M+Na]+

441.07922

207.0

[M+NH4]+

436.12382

197.8

[M+K]+

457.05316

204.9

[M-H]-

417.08272

199.0

[M+Na-2H]-

439.06467

196.1

[M]+

418.08945

197.2

[M]-

418.09055

197.2

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

Juglalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe