PubChemLite - 3-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (C30H34O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)O

InChI

InChI=1S/C30H34O10/c1-36-25-12-17(4-7-22(25)32)10-20-16-39-30(35)21(20)11-18-5-9-24(27(13-18)38-3)40-28(15-31)29(34)19-6-8-23(33)26(14-19)37-2/h4-9,12-14,20-21,28-29,31-34H,10-11,15-16H2,1-3H3

InChIKey

OPORLFDQDFWPDD-UHFFFAOYSA-N

Compound name

3-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]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]+	555.22248	229.4
[M+Na]+	577.20442	231.5
[M-H]-	553.20792	237.7
[M+NH4]+	572.24902	230.8
[M+K]+	593.17836	231.3
[M+H-H2O]+	537.21246	219.5
[M+HCOO]-	599.21340	241.2
[M+CH3COO]-	613.22905	246.6
[M+Na-2H]-	575.18987	222.2
[M]+	554.21465	235.4
[M]-	554.21575	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.22248

229.4

[M+Na]+

577.20442

231.5

[M-H]-

553.20792

237.7

[M+NH4]+

572.24902

230.8

[M+K]+

593.17836

231.3

[M+H-H2O]+

537.21246

219.5

[M+HCOO]-

599.21340

241.2

[M+CH3COO]-

613.22905

246.6

[M+Na-2H]-

575.18987

222.2

[M]+

554.21465

235.4

[M]-

554.21575

235.4

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

3-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe