PubChemLite - Dieckol (C36H22O18)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H

InChIKey

DRZQFGYIIYNNEC-UHFFFAOYSA-N

Compound name

4-[4-[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo-p-dioxin-2-yl]oxy-3,5-dihydroxyphenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol

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]+	743.08788	257.3
[M+Na]+	765.06982	260.0
[M+NH4]+	760.11442	259.0
[M+K]+	781.04376	267.1
[M-H]-	741.07332	254.5
[M+Na-2H]-	763.05527	278.2
[M]+	742.08005	257.5
[M]-	742.08115	257.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.08788

257.3

[M+Na]+

765.06982

260.0

[M+NH4]+

760.11442

259.0

[M+K]+

781.04376

267.1

[M-H]-

741.07332

254.5

[M+Na-2H]-

763.05527

278.2

[M]+

742.08005

257.5

[M]-

742.08115

257.5

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

Dieckol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe