PubChemLite - 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]+	523.21738	222.1
[M+Na]+	545.19932	224.7
[M-H]-	521.20282	224.0
[M+NH4]+	540.24392	222.9
[M+K]+	561.17326	224.3
[M+H-H2O]+	505.20736	212.6
[M+HCOO]-	567.20830	225.6
[M+CH3COO]-	581.22395	239.8
[M+Na-2H]-	543.18477	216.8
[M]+	522.20955	223.2
[M]-	522.21065	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.21738

222.1

[M+Na]+

545.19932

224.7

[M-H]-

521.20282

224.0

[M+NH4]+

540.24392

222.9

[M+K]+

561.17326

224.3

[M+H-H2O]+

505.20736

212.6

[M+HCOO]-

567.20830

225.6

[M+CH3COO]-

581.22395

239.8

[M+Na-2H]-

543.18477

216.8

[M]+

522.20955

223.2

[M]-

522.21065

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

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