PubChemLite - Cis-miyabenol c (C42H32O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6C(C(OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O

InChI

InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+

InChIKey

RKFYYCKIHVEWHX-DAFODLJHSA-N

Compound name

5-[6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-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]+	681.21193	269.9
[M+Na]+	703.19387	285.9
[M+NH4]+	698.23847	273.9
[M+K]+	719.16781	262.3
[M-H]-	679.19737	282.2
[M+Na-2H]-	701.17932	267.0
[M]+	680.20410	275.8
[M]-	680.20520	275.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.21193

269.9

[M+Na]+

703.19387

285.9

[M+NH4]+

698.23847

273.9

[M+K]+

719.16781

262.3

[M-H]-

679.19737

282.2

[M+Na-2H]-

701.17932

267.0

[M]+

680.20410

275.8

[M]-

680.20520

275.8

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

Cis-miyabenol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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