CID 24970389

Chembl497612

Structural Information

Molecular Formula
C22H24N2O5
SMILES
CN1CCN(CC1)CCOC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C22H24N2O5/c1-23-6-8-24(9-7-23)10-11-28-17-12-19(26)21-20(13-17)29-14-18(22(21)27)15-2-4-16(25)5-3-15/h2-5,12-14,25-26H,6-11H2,1H3
InChIKey
FAKNZEFUNQUEIX-UHFFFAOYSA-N
Compound name
5-hydroxy-3-(4-hydroxyphenyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.16852 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17580 196.3
[M+Na]+ 419.15774 203.1
[M-H]- 395.16124 202.1
[M+NH4]+ 414.20234 202.6
[M+K]+ 435.13168 198.6
[M+H-H2O]+ 379.16578 184.8
[M+HCOO]- 441.16672 208.7
[M+CH3COO]- 455.18237 204.2
[M+Na-2H]- 417.14319 197.9
[M]+ 396.16797 196.4
[M]- 396.16907 196.4
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

No patent data available for this compound.