Isolariciresinol 9-o-beta-d-glucoside (C26H34O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(C(C(CC2=C1)COC3C(C(C(C(O3)CO)O)O)O)CO)C4=CC(=C(C=C4)O)OC)O

InChI

InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(16(22)9-27)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3

InChIKey

BUQQDANPHQFSEK-UHFFFAOYSA-N

Compound name

2-[[6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-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]+	523.217376	222.1
[M+Na]+	545.199318	224.7
[M-H]-	521.202824	224.0
[M+NH4]+	540.243923	222.9
[M+K]+	561.173258	224.3
[M+H-H2O]+	505.207360	212.6
[M+HCOO]-	567.208301	225.6
[M+CH3COO]-	581.223951	239.8
[M+Na-2H]-	543.184766	216.8
[M]+	522.20955142	223.2
[M]-	522.21064858	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.217376

222.1

[M+Na]+

545.199318

224.7

[M-H]-

521.202824

224.0

[M+NH4]+

540.243923

222.9

[M+K]+

561.173258

224.3

[M+H-H2O]+

505.207360

212.6

[M+HCOO]-

567.208301

225.6

[M+CH3COO]-

581.223951

239.8

[M+Na-2H]-

543.184766

216.8

[M]+

522.20955142

223.2

[M]-

522.21064858

223.2

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

Isolariciresinol 9-o-beta-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe