PubChemLite - (7'x,8'x)-4,7'-epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol (C20H22O6)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C\CO

InChI

InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3-

InChIKey

KUSXBOZNRPQEON-ARJAWSKDSA-N

Compound name

4-[3-(hydroxymethyl)-5-[(Z)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol

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]+	359.14891	183.3
[M+Na]+	381.13085	191.3
[M-H]-	357.13435	188.3
[M+NH4]+	376.17545	196.2
[M+K]+	397.10479	187.7
[M+H-H2O]+	341.13889	176.8
[M+HCOO]-	403.13983	200.5
[M+CH3COO]-	417.15548	209.5
[M+Na-2H]-	379.11630	183.5
[M]+	358.14108	188.1
[M]-	358.14218	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.14891

183.3

[M+Na]+

381.13085

191.3

[M-H]-

357.13435

188.3

[M+NH4]+

376.17545

196.2

[M+K]+

397.10479

187.7

[M+H-H2O]+

341.13889

176.8

[M+HCOO]-

403.13983

200.5

[M+CH3COO]-

417.15548

209.5

[M+Na-2H]-

379.11630

183.5

[M]+

358.14108

188.1

[M]-

358.14218

188.1

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

(7'x,8'x)-4,7'-epoxy-3,8'-bilign-7-ene-3,5'-dimethoxy-4',9,9'-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe