CID 91820368

10,2'-dihydroxy-4',5'-methylenedioxy-isoflav-8-ene-7-one

Structural Information

Molecular Formula
C16H16O6
SMILES
C1CC2(C[C@@H](COC2=CC1=O)C3=CC4=C(C=C3O)OCO4)O
InChI
InChI=1S/C16H16O6/c17-10-1-2-16(19)6-9(7-20-15(16)3-10)11-4-13-14(5-12(11)18)22-8-21-13/h3-5,9,18-19H,1-2,6-8H2/t9-,16?/m0/s1
InChIKey
DUJVBDSKLQCGPH-XUOZKRPMSA-N
Compound name
(3R)-4a-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3,4,5,6-tetrahydro-2H-chromen-7-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

304.0947 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.101976 164.4
[M+Na]+ 327.083918 171.8
[M-H]- 303.087424 172.1
[M+NH4]+ 322.128523 179.6
[M+K]+ 343.057858 171.5
[M+H-H2O]+ 287.091960 158.8
[M+HCOO]- 349.092901 176.5
[M+CH3COO]- 363.108551 175.6
[M+Na-2H]- 325.069366 169.9
[M]+ 304.09415142 163.8
[M]- 304.09524858 163.8
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.