PubChemLite - Ellagic acid acetyl-arabinoside (C21H16O13)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O

InChI

InChI=1S/C21H16O13/c1-5(22)31-10-4-30-21(16(27)14(10)25)32-9-3-7-12-11-6(19(28)34-18(12)15(9)26)2-8(23)13(24)17(11)33-20(7)29/h2-3,10,14,16,21,23-27H,4H2,1H3/t10-,14-,16+,21-/m0/s1

InChIKey

HRUPKKAITRRGMV-GLEFEWGCSA-N

Compound name

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

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]+	477.06636	203.9
[M+Na]+	499.04830	212.1
[M-H]-	475.05180	209.1
[M+NH4]+	494.09290	207.5
[M+K]+	515.02224	216.3
[M+H-H2O]+	459.05634	194.0
[M+HCOO]-	521.05728	210.4
[M+CH3COO]-	535.07293	236.7
[M+Na-2H]-	497.03375	207.9
[M]+	476.05853	214.5
[M]-	476.05963	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.06636

203.9

[M+Na]+

499.04830

212.1

[M-H]-

475.05180

209.1

[M+NH4]+

494.09290

207.5

[M+K]+

515.02224

216.3

[M+H-H2O]+

459.05634

194.0

[M+HCOO]-

521.05728

210.4

[M+CH3COO]-

535.07293

236.7

[M+Na-2H]-

497.03375

207.9

[M]+

476.05853

214.5

[M]-

476.05963

214.5

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

Ellagic acid acetyl-arabinoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe