CID 71307295

3-hydroxy-5,7-dimethoxy-3',4'-methylenedioxyflavan

Structural Information

Molecular Formula
C18H18O6
SMILES
COC1=CC2=C(CC(C(O2)C3=CC4=C(C=C3)OCO4)O)C(=C1)OC
InChI
InChI=1S/C18H18O6/c1-20-11-6-15(21-2)12-8-13(19)18(24-16(12)7-11)10-3-4-14-17(5-10)23-9-22-14/h3-7,13,18-19H,8-9H2,1-2H3
InChIKey
MMKQEVQTCAAXTI-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1
Patents

330.11035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.117626 173.0
[M+Na]+ 353.099568 181.3
[M-H]- 329.103074 182.5
[M+NH4]+ 348.144173 186.2
[M+K]+ 369.073508 181.8
[M+H-H2O]+ 313.107610 166.5
[M+HCOO]- 375.108551 188.6
[M+CH3COO]- 389.124201 184.8
[M+Na-2H]- 351.085016 177.6
[M]+ 330.10980142 178.1
[M]- 330.11089858 178.1
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.