CID 5319771

8-o-methylretusin

Structural Information

Molecular Formula
C17H14O5
SMILES
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O
InChI
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-16-12(15(13)19)7-8-14(18)17(16)21-2/h3-9,18H,1-2H3
InChIKey
SELGEUSJRWRBQR-UHFFFAOYSA-N
Compound name
7-hydroxy-8-methoxy-3-(4-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

20
Patents

298.08414 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09142 164.5
[M+Na]+ 321.07336 175.3
[M-H]- 297.07686 172.9
[M+NH4]+ 316.11796 179.2
[M+K]+ 337.04730 173.1
[M+H-H2O]+ 281.08140 156.6
[M+HCOO]- 343.08234 186.3
[M+CH3COO]- 357.09799 202.2
[M+Na-2H]- 319.05881 171.0
[M]+ 298.08359 170.6
[M]- 298.08469 170.6
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