PubChemLite - Ellagic acid glucoside (C20H16O13)

Structural Information

Molecular Formula

SMILES

C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

InChI

InChI=1S/C20H16O13/c21-3-8-12(24)14(26)15(27)20(31-8)30-7-2-5-10-9-4(18(28)33-17(10)13(7)25)1-6(22)11(23)16(9)32-19(5)29/h1-2,8,12,14-15,20-27H,3H2/t8-,12-,14+,15-,20-/m1/s1

InChIKey

DOPSJTNYZLQUNU-XQKIPRNGSA-N

Compound name

6,7,14-trihydroxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

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]+	465.06636	203.9
[M+Na]+	487.04830	212.4
[M-H]-	463.05180	207.0
[M+NH4]+	482.09290	207.1
[M+K]+	503.02224	215.5
[M+H-H2O]+	447.05634	194.3
[M+HCOO]-	509.05728	208.4
[M+CH3COO]-	523.07293	232.6
[M+Na-2H]-	485.03375	226.8
[M]+	464.05853	212.9
[M]-	464.05963	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.06636

203.9

[M+Na]+

487.04830

212.4

[M-H]-

463.05180

207.0

[M+NH4]+

482.09290

207.1

[M+K]+

503.02224

215.5

[M+H-H2O]+

447.05634

194.3

[M+HCOO]-

509.05728

208.4

[M+CH3COO]-

523.07293

232.6

[M+Na-2H]-

485.03375

226.8

[M]+

464.05853

212.9

[M]-

464.05963

212.9

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

Ellagic acid glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe