PubChemLite - 8,8'-bieckol (C36H22O18)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(O3)C=C(C(=C4O)C5=C(C6=C(C=C5O)OC7=C(O6)C(=C(C=C7O)O)OC8=CC(=CC(=C8)O)O)O)O)O)O)O

InChI

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

InChIKey

FHYNTHBAMAEFJB-UHFFFAOYSA-N

Compound name

9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]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	255.4
[M+Na]+	765.06982	263.4
[M-H]-	741.07332	254.7
[M+NH4]+	760.11442	259.8
[M+K]+	781.04376	258.8
[M+H-H2O]+	725.07786	252.5
[M+HCOO]-	787.07880	261.2
[M+CH3COO]-	801.09445	264.5
[M+Na-2H]-	763.05527	278.3
[M]+	742.08005	279.5
[M]-	742.08115	279.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.08788

255.4

[M+Na]+

765.06982

263.4

[M-H]-

741.07332

254.7

[M+NH4]+

760.11442

259.8

[M+K]+

781.04376

258.8

[M+H-H2O]+

725.07786

252.5

[M+HCOO]-

787.07880

261.2

[M+CH3COO]-

801.09445

264.5

[M+Na-2H]-

763.05527

278.3

[M]+

742.08005

279.5

[M]-

742.08115

279.5

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

8,8'-bieckol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe