CID 6483685

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

Structural Information

Molecular Formula
C22H23N5O4
SMILES
CC1=NN(C2=NC=C(C(=C12)OC)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C22H23N5O4/c1-14-17-19(31-3)16(13-23-20(17)25(2)24-14)18(28)22(30)27-11-9-26(10-12-27)21(29)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3
InChIKey
TYAMRPKNVRIWIN-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.17502 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.18230 201.1
[M+Na]+ 444.16424 208.2
[M-H]- 420.16774 205.6
[M+NH4]+ 439.20884 206.4
[M+K]+ 460.13818 203.1
[M+H-H2O]+ 404.17228 189.0
[M+HCOO]- 466.17322 212.9
[M+CH3COO]- 480.18887 227.3
[M+Na-2H]- 442.14969 198.8
[M]+ 421.17447 202.8
[M]- 421.17557 202.8
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.