CID 129320486

(3r,4r)-7,2,4,2'-tetrahydroxy-4',5'-methylenedioxyisoflav-3-ene

Structural Information

Molecular Formula
C16H14O7
SMILES
C1[C@@]([C@@H](C2=C(O1)C=C(C=C2)O)O)(C3=CC4=C(C=C3O)OCO4)O
InChI
InChI=1S/C16H14O7/c17-8-1-2-9-12(3-8)21-6-16(20,15(9)19)10-4-13-14(5-11(10)18)23-7-22-13/h1-5,15,17-20H,6-7H2/t15-,16+/m1/s1
InChIKey
KHOHESBWQHHPLS-CVEARBPZSA-N
Compound name
(3R,4R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-2,4-dihydrochromene-3,4,7-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

318.07394 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08122 167.0
[M+Na]+ 341.06316 175.9
[M-H]- 317.06666 173.3
[M+NH4]+ 336.10776 180.7
[M+K]+ 357.03710 175.3
[M+H-H2O]+ 301.07120 161.8
[M+HCOO]- 363.07214 178.9
[M+CH3COO]- 377.08779 178.1
[M+Na-2H]- 339.04861 173.2
[M]+ 318.07339 168.6
[M]- 318.07449 168.6
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.