PubChemLite - Digalloylresveratrol (C28H20O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=C(C2=CC(=CC(=C2)O)O)C(=O)C3=CC(=C(C(=C3)O)O)O)C(=O)C4=CC(=C(C(=C4)O)O)O)O

InChI

InChI=1S/C28H20O11/c29-16-3-1-12(2-4-16)23(25(36)14-7-19(32)27(38)20(33)8-14)24(13-5-17(30)11-18(31)6-13)26(37)15-9-21(34)28(39)22(35)10-15/h1-11,29-35,38-39H

InChIKey

GKJGZUKJNUCMCQ-UHFFFAOYSA-N

Compound name

2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1,4-bis(3,4,5-trihydroxyphenyl)but-2-ene-1,4-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]+	533.10788	218.2
[M+Na]+	555.08982	220.8
[M-H]-	531.09332	220.5
[M+NH4]+	550.13442	216.2
[M+K]+	571.06376	219.2
[M+H-H2O]+	515.09786	208.4
[M+HCOO]-	577.09880	224.4
[M+CH3COO]-	591.11445	237.6
[M+Na-2H]-	553.07527	210.8
[M]+	532.10005	215.6
[M]-	532.10115	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.10788

218.2

[M+Na]+

555.08982

220.8

[M-H]-

531.09332

220.5

[M+NH4]+

550.13442

216.2

[M+K]+

571.06376

219.2

[M+H-H2O]+

515.09786

208.4

[M+HCOO]-

577.09880

224.4

[M+CH3COO]-

591.11445

237.6

[M+Na-2H]-

553.07527

210.8

[M]+

532.10005

215.6

[M]-

532.10115

215.6

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

Digalloylresveratrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe