PubChemLite - Mangiferin 6'-gallate (C26H22O15)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)C3=C(C4=C(C=C3O)OC5=CC(=C(C=C5C4=O)O)O)O)O)O)O

InChI

InChI=1S/C26H22O15/c27-9-3-8-14(4-10(9)28)40-15-5-11(29)17(22(35)18(15)19(8)32)25-24(37)23(36)21(34)16(41-25)6-39-26(38)7-1-12(30)20(33)13(31)2-7/h1-5,16,21,23-25,27-31,33-37H,6H2

InChIKey

PIAVWKNSDNBFSQ-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-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]+	575.10318	226.1
[M+Na]+	597.08512	232.0
[M-H]-	573.08862	223.9
[M+NH4]+	592.12972	228.8
[M+K]+	613.05906	226.1
[M+H-H2O]+	557.09316	217.3
[M+HCOO]-	619.09410	230.9
[M+CH3COO]-	633.10975	235.1
[M+Na-2H]-	595.07057	247.9
[M]+	574.09535	241.3
[M]-	574.09645	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.10318

226.1

[M+Na]+

597.08512

232.0

[M-H]-

573.08862

223.9

[M+NH4]+

592.12972

228.8

[M+K]+

613.05906

226.1

[M+H-H2O]+

557.09316

217.3

[M+HCOO]-

619.09410

230.9

[M+CH3COO]-

633.10975

235.1

[M+Na-2H]-

595.07057

247.9

[M]+

574.09535

241.3

[M]-

574.09645

241.3

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

Mangiferin 6'-gallate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe