CID 6481404

1-(4-benzoylpiperazin-1-yl)-2-[4-(butylamino)-1-ethyl-pyrazolo[3,4-b]pyridin-5-yl]ethane-1,2-dione

Structural Information

Molecular Formula
C25H30N6O3
SMILES
CCCCNC1=C2C=NN(C2=NC=C1C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)CC
InChI
InChI=1S/C25H30N6O3/c1-3-5-11-26-21-19(16-27-23-20(21)17-28-31(23)4-2)22(32)25(34)30-14-12-29(13-15-30)24(33)18-9-7-6-8-10-18/h6-10,16-17H,3-5,11-15H2,1-2H3,(H,26,27)
InChIKey
KLMSCZOVNCLHEE-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[4-(butylamino)-1-ethylpyrazolo[3,4-b]pyridin-5-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.23795 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.24523 213.3
[M+Na]+ 485.22717 217.3
[M-H]- 461.23067 216.8
[M+NH4]+ 480.27177 216.3
[M+K]+ 501.20111 211.0
[M+H-H2O]+ 445.23521 200.2
[M+HCOO]- 507.23615 225.0
[M+CH3COO]- 521.25180 237.4
[M+Na-2H]- 483.21262 211.1
[M]+ 462.23740 213.5
[M]- 462.23850 213.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.