PubChemLite - (7'r,8'r)-4,7'-epoxy-3',5-dimethoxy-4',9,9'-lignanetriol 9'-glucoside (C26H34O11)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=C1OC(C2COC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)CCCO

InChI

InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3

InChIKey

VTKHRLZMWODHJA-UHFFFAOYSA-N

Compound name

2-[[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-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	221.4
[M+Na]+	545.19932	224.5
[M-H]-	521.20282	225.7
[M+NH4]+	540.24392	223.5
[M+K]+	561.17326	224.7
[M+H-H2O]+	505.20736	213.5
[M+HCOO]-	567.20830	227.9
[M+CH3COO]-	581.22395	239.2
[M+Na-2H]-	543.18477	216.4
[M]+	522.20955	226.5
[M]-	522.21065	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.21738

221.4

[M+Na]+

545.19932

224.5

[M-H]-

521.20282

225.7

[M+NH4]+

540.24392

223.5

[M+K]+

561.17326

224.7

[M+H-H2O]+

505.20736

213.5

[M+HCOO]-

567.20830

227.9

[M+CH3COO]-

581.22395

239.2

[M+Na-2H]-

543.18477

216.4

[M]+

522.20955

226.5

[M]-

522.21065

226.5

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

(7'r,8'r)-4,7'-epoxy-3',5-dimethoxy-4',9,9'-lignanetriol 9'-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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