CID 16663644

Chembl496970

Structural Information

Molecular Formula
C22H24N2O5
SMILES
C1CN(CCN1)CCCOC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C22H24N2O5/c25-16-4-2-15(3-5-16)18-14-29-20-13-17(12-19(26)21(20)22(18)27)28-11-1-8-24-9-6-23-7-10-24/h2-5,12-14,23,25-26H,1,6-11H2
InChIKey
XMEGTNXAWSGYIV-UHFFFAOYSA-N
Compound name
5-hydroxy-3-(4-hydroxyphenyl)-7-(3-piperazin-1-ylpropoxy)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.16852 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17580 195.0
[M+Na]+ 419.15774 200.4
[M-H]- 395.16124 199.0
[M+NH4]+ 414.20234 200.3
[M+K]+ 435.13168 195.1
[M+H-H2O]+ 379.16578 183.7
[M+HCOO]- 441.16672 205.9
[M+CH3COO]- 455.18237 201.9
[M+Na-2H]- 417.14319 197.1
[M]+ 396.16797 193.0
[M]- 396.16907 193.0
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.