PubChemLite - Gfa40096 (C30H32O9)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CC4C(COC4=O)CC5=CC(=C(C=C5)O)OC

InChI

InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)8-19-15-38-30(34)20(19)9-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3

InChIKey

YMWGUENGTNUIRA-UHFFFAOYSA-N

Compound name

3-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

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]+	537.21193	226.7
[M+Na]+	559.19387	232.4
[M-H]-	535.19737	239.0
[M+NH4]+	554.23847	231.9
[M+K]+	575.16781	231.3
[M+H-H2O]+	519.20191	219.5
[M+HCOO]-	581.20285	239.9
[M+CH3COO]-	595.21850	245.8
[M+Na-2H]-	557.17932	220.4
[M]+	536.20410	234.2
[M]-	536.20520	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.21193

226.7

[M+Na]+

559.19387

232.4

[M-H]-

535.19737

239.0

[M+NH4]+

554.23847

231.9

[M+K]+

575.16781

231.3

[M+H-H2O]+

519.20191

219.5

[M+HCOO]-

581.20285

239.9

[M+CH3COO]-

595.21850

245.8

[M+Na-2H]-

557.17932

220.4

[M]+

536.20410

234.2

[M]-

536.20520

234.2

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

Gfa40096

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe