PubChemLite - Viniferifuran (C28H20O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C\C2=C3C(=CC(=C2)O)OC(=C3C4=CC(=CC(=C4)O)O)C5=CC=C(C=C5)O)O

InChI

InChI=1S/C28H20O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,29-33H/b4-1-

InChIKey

MTRJOEZPTJRJOB-RJRFIUFISA-N

Compound name

5-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-1-benzofuran-3-yl]benzene-1,3-diol

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]+	453.13326	208.5
[M+Na]+	475.11520	217.6
[M-H]-	451.11870	218.5
[M+NH4]+	470.15980	215.3
[M+K]+	491.08914	211.3
[M+H-H2O]+	435.12324	199.5
[M+HCOO]-	497.12418	224.7
[M+CH3COO]-	511.13983	217.1
[M+Na-2H]-	473.10065	208.0
[M]+	452.12543	210.6
[M]-	452.12653	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13326

208.5

[M+Na]+

475.11520

217.6

[M-H]-

451.11870

218.5

[M+NH4]+

470.15980

215.3

[M+K]+

491.08914

211.3

[M+H-H2O]+

435.12324

199.5

[M+HCOO]-

497.12418

224.7

[M+CH3COO]-

511.13983

217.1

[M+Na-2H]-

473.10065

208.0

[M]+

452.12543

210.6

[M]-

452.12653

210.6

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

Viniferifuran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe