PubChemLite - Ginnalin a (C20H20O13)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O

InChI

InChI=1S/C20H20O13/c21-9-1-7(2-10(22)15(9)25)19(29)32-5-13-17(27)18(28)14(6-31-13)33-20(30)8-3-11(23)16(26)12(24)4-8/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17-,18-/m1/s1

InChIKey

IGKWMHUOBKCUQU-LTCOOKNTSA-N

Compound name

[(2R,3S,4S,5S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-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]+	469.09768	199.4
[M+Na]+	491.07962	202.7
[M-H]-	467.08312	200.2
[M+NH4]+	486.12422	200.2
[M+K]+	507.05356	204.1
[M+H-H2O]+	451.08766	190.5
[M+HCOO]-	513.08860	205.7
[M+CH3COO]-	527.10425	224.2
[M+Na-2H]-	489.06507	194.7
[M]+	468.08985	200.0
[M]-	468.09095	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.09768

199.4

[M+Na]+

491.07962

202.7

[M-H]-

467.08312

200.2

[M+NH4]+

486.12422

200.2

[M+K]+

507.05356

204.1

[M+H-H2O]+

451.08766

190.5

[M+HCOO]-

513.08860

205.7

[M+CH3COO]-

527.10425

224.2

[M+Na-2H]-

489.06507

194.7

[M]+

468.08985

200.0

[M]-

468.09095

200.0

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

Ginnalin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe