CID 131753094

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

Structural Information

Molecular Formula
C20H22O6
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

compound 2d structure
3
Annotation Hits

7
References

56
Patents

358.14163 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.148906 183.3
[M+Na]+ 381.130848 191.3
[M-H]- 357.134354 188.3
[M+NH4]+ 376.175453 196.2
[M+K]+ 397.104788 187.7
[M+H-H2O]+ 341.138890 176.8
[M+HCOO]- 403.139831 200.5
[M+CH3COO]- 417.155481 209.5
[M+Na-2H]- 379.116296 183.5
[M]+ 358.14108142 188.1
[M]- 358.14217858 188.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.