PubChemLite - Methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2h-pyran-5-carboxylate (C25H32O13)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=COC(C(C1CC(=O)OCCC2=CC(=C(C=C2)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O

InChI

InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,13-14,18,20-22,24-28,30-32H,1,6-7,9-10H2,2H3

InChIKey

WWKVQWHAWPZZDB-UHFFFAOYSA-N

Compound name

methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

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]+	541.19155	222.2
[M+Na]+	563.17349	222.9
[M-H]-	539.17699	224.6
[M+NH4]+	558.21809	220.0
[M+K]+	579.14743	225.0
[M+H-H2O]+	523.18153	212.6
[M+HCOO]-	585.18247	226.4
[M+CH3COO]-	599.19812	242.4
[M+Na-2H]-	561.15894	215.3
[M]+	540.18372	225.2
[M]-	540.18482	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.19155

222.2

[M+Na]+

563.17349

222.9

[M-H]-

539.17699

224.6

[M+NH4]+

558.21809

220.0

[M+K]+

579.14743

225.0

[M+H-H2O]+

523.18153

212.6

[M+HCOO]-

585.18247

226.4

[M+CH3COO]-

599.19812

242.4

[M+Na-2H]-

561.15894

215.3

[M]+

540.18372

225.2

[M]-

540.18482

225.2

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

Methyl 4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2h-pyran-5-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe