CID 5493449

3',4',5,7-tetrahydroxy-8-methoxyisoflavone

Structural Information

Molecular Formula
C16H12O7
SMILES
COC1=C(C=C(C2=C1OC=C(C2=O)C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C16H12O7/c1-22-15-12(20)5-11(19)13-14(21)8(6-23-16(13)15)7-2-3-9(17)10(18)4-7/h2-6,17-20H,1H3
InChIKey
LOPIYUZMSJFIQA-UHFFFAOYSA-N
Compound name
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

316.0583 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06558 168.4
[M+Na]+ 339.04752 183.4
[M+NH4]+ 334.09212 174.2
[M+K]+ 355.02146 179.1
[M-H]- 315.05102 171.8
[M+Na-2H]- 337.03297 173.2
[M]+ 316.05775 171.4
[M]- 316.05885 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe