Resveratrol-4'-o-(6""-galloyl)glucoside (C27H26O12)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O

InChI

InChI=1S/C27H26O12/c28-16-7-14(8-17(29)11-16)2-1-13-3-5-18(6-4-13)38-27-25(35)24(34)23(33)21(39-27)12-37-26(36)15-9-19(30)22(32)20(31)10-15/h1-11,21,23-25,27-35H,12H2/b2-1-

InChIKey

HQQSMUBDNVIUPF-UPHRSURJSA-N

Compound name

[6-[4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxan-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]+	543.149736	223.8
[M+Na]+	565.131678	226.2
[M-H]-	541.135184	227.3
[M+NH4]+	560.176283	221.3
[M+K]+	581.105618	225.6
[M+H-H2O]+	525.139720	212.9
[M+HCOO]-	587.140661	229.5
[M+CH3COO]-	601.156311	238.9
[M+Na-2H]-	563.117126	218.1
[M]+	542.14191142	223.5
[M]-	542.14300858	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.149736

223.8

[M+Na]+

565.131678

226.2

[M-H]-

541.135184

227.3

[M+NH4]+

560.176283

221.3

[M+K]+

581.105618

225.6

[M+H-H2O]+

525.139720

212.9

[M+HCOO]-

587.140661

229.5

[M+CH3COO]-

601.156311

238.9

[M+Na-2H]-

563.117126

218.1

[M]+

542.14191142

223.5

[M]-

542.14300858

223.5

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

Resveratrol-4'-o-(6""-galloyl)glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe