PubChemLite - 4-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one (C31H34O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC4=C(C(=C3)OC)OC(C4CO)C5=CC(=C(C=C5)O)OC)OC

InChI

InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3

InChIKey

KNSPNZVXPUCWMJ-UHFFFAOYSA-N

Compound name

4-[(3,4-dimethoxyphenyl)methyl]-3-[[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]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]+	551.22758	231.2
[M+Na]+	573.20952	236.8
[M-H]-	549.21302	244.6
[M+NH4]+	568.25412	236.5
[M+K]+	589.18346	236.3
[M+H-H2O]+	533.21756	223.5
[M+HCOO]-	595.21850	245.5
[M+CH3COO]-	609.23415	250.4
[M+Na-2H]-	571.19497	224.6
[M]+	550.21975	240.6
[M]-	550.22085	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.22758

231.2

[M+Na]+

573.20952

236.8

[M-H]-

549.21302

244.6

[M+NH4]+

568.25412

236.5

[M+K]+

589.18346

236.3

[M+H-H2O]+

533.21756

223.5

[M+HCOO]-

595.21850

245.5

[M+CH3COO]-

609.23415

250.4

[M+Na-2H]-

571.19497

224.6

[M]+

550.21975

240.6

[M]-

550.22085

240.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe