CID 44257374

5,6,7,4'-tetrahydroxy-8-methoxyisoflavone

Structural Information

Molecular Formula
C16H12O7
SMILES
COC1=C2C(=C(C(=C1O)O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O
InChI
InChI=1S/C16H12O7/c1-22-16-14(21)13(20)12(19)10-11(18)9(6-23-15(10)16)7-2-4-8(17)5-3-7/h2-6,17,19-21H,1H3
InChIKey
NHKRWDZHHWTCAH-UHFFFAOYSA-N
Compound name
5,6,7-trihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
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 167.0
[M+Na]+ 339.04752 178.0
[M-H]- 315.05102 172.1
[M+NH4]+ 334.09212 179.1
[M+K]+ 355.02146 175.4
[M+H-H2O]+ 299.05556 159.7
[M+HCOO]- 361.05650 184.7
[M+CH3COO]- 375.07215 200.4
[M+Na-2H]- 337.03297 171.5
[M]+ 316.05775 171.2
[M]- 316.05885 171.2
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