PubChemLite - 8-acetoxy-4'-methoxypinoresinol 4-glucoside (C29H36O13)

Structural Information

Molecular Formula

SMILES

CC(=O)OC12COC(C1COC2C3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)C5=CC(=C(C=C5)OC)OC

InChI

InChI=1S/C29H36O13/c1-14(31)42-29-13-39-26(15-5-7-18(35-2)20(9-15)36-3)17(29)12-38-27(29)16-6-8-19(21(10-16)37-4)40-28-25(34)24(33)23(32)22(11-30)41-28/h5-10,17,22-28,30,32-34H,11-13H2,1-4H3

InChIKey

ZKCRENDTQNGLGO-UHFFFAOYSA-N

Compound name

[6-(3,4-dimethoxyphenyl)-3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate

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]+	593.22288	232.4
[M+Na]+	615.20482	238.9
[M+NH4]+	610.24942	234.8
[M+K]+	631.17876	241.2
[M-H]-	591.20832	237.6
[M+Na-2H]-	613.19027	230.8
[M]+	592.21505	234.4
[M]-	592.21615	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.22288

232.4

[M+Na]+

615.20482

238.9

[M+NH4]+

610.24942

234.8

[M+K]+

631.17876

241.2

[M-H]-

591.20832

237.6

[M+Na-2H]-

613.19027

230.8

[M]+

592.21505

234.4

[M]-

592.21615

234.4

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

8-acetoxy-4'-methoxypinoresinol 4-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe