PubChemLite - (+)-lyoniresinol 9-glucoside (C28H38O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C(=C23)OC)O)OC)COC4C(C(C(C(O4)CO)O)O)O)CO

InChI

InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3

InChIKey

PACBNJFGEWTGCE-UHFFFAOYSA-N

Compound name

2-[[6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	583.23854	237.4
[M+Na]+	605.22048	245.1
[M+NH4]+	600.26508	237.5
[M+K]+	621.19442	244.4
[M-H]-	581.22398	238.4
[M+Na-2H]-	603.20593	233.5
[M]+	582.23071	238.2
[M]-	582.23181	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.23854

237.4

[M+Na]+

605.22048

245.1

[M+NH4]+

600.26508

237.5

[M+K]+

621.19442

244.4

[M-H]-

581.22398

238.4

[M+Na-2H]-

603.20593

233.5

[M]+

582.23071

238.2

[M]-

582.23181

238.2

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

(+)-lyoniresinol 9-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe