CID 24971117

Chembl497180

Structural Information

Molecular Formula
C24H28N2O5
SMILES
CN1CCN(CC1)CCCCOC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C24H28N2O5/c1-25-9-11-26(12-10-25)8-2-3-13-30-19-14-21(28)23-22(15-19)31-16-20(24(23)29)17-4-6-18(27)7-5-17/h4-7,14-16,27-28H,2-3,8-13H2,1H3
InChIKey
IETVSWBUUJCVJN-UHFFFAOYSA-N
Compound name
5-hydroxy-3-(4-hydroxyphenyl)-7-[4-(4-methylpiperazin-1-yl)butoxy]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

424.19983 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.207106 205.0
[M+Na]+ 447.189048 210.8
[M-H]- 423.192554 210.3
[M+NH4]+ 442.233653 210.1
[M+K]+ 463.162988 206.0
[M+H-H2O]+ 407.197090 193.0
[M+HCOO]- 469.198031 216.7
[M+CH3COO]- 483.213681 224.9
[M+Na-2H]- 445.174496 205.6
[M]+ 424.19928142 205.7
[M]- 424.20037858 205.7
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