CID 24971216

Chembl449984

Structural Information

Molecular Formula
C21H18N2O5
SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OCCCN4C=CN=C4)O
InChI
InChI=1S/C21H18N2O5/c24-15-4-2-14(3-5-15)17-12-28-19-11-16(10-18(25)20(19)21(17)26)27-9-1-7-23-8-6-22-13-23/h2-6,8,10-13,24-25H,1,7,9H2
InChIKey
HABOPTAQEPXHEO-UHFFFAOYSA-N
Compound name
5-hydroxy-3-(4-hydroxyphenyl)-7-(3-imidazol-1-ylpropoxy)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.12158 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12886 187.4
[M+Na]+ 401.11080 197.6
[M-H]- 377.11430 194.9
[M+NH4]+ 396.15540 196.5
[M+K]+ 417.08474 192.7
[M+H-H2O]+ 361.11884 177.4
[M+HCOO]- 423.11978 206.8
[M+CH3COO]- 437.13543 197.9
[M+Na-2H]- 399.09625 191.3
[M]+ 378.12103 193.3
[M]- 378.12213 193.3
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

No patent data available for this compound.