CID 6481401

1-(4-benzoyl-2-methyl-piperazin-1-yl)-2-(4-chloro-1,3-dimethyl-pyrazolo[3,4-b]pyridin-5-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C22H22ClN5O3
SMILES
CC1CN(CCN1C(=O)C(=O)C2=CN=C3C(=C2Cl)C(=NN3C)C)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H22ClN5O3/c1-13-12-27(21(30)15-7-5-4-6-8-15)9-10-28(13)22(31)19(29)16-11-24-20-17(18(16)23)14(2)25-26(20)3/h4-8,11,13H,9-10,12H2,1-3H3
InChIKey
KEUDOAQZBUTTGI-UHFFFAOYSA-N
Compound name
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-chloro-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

439.1411 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.14838 204.0
[M+Na]+ 462.13032 212.9
[M-H]- 438.13382 208.6
[M+NH4]+ 457.17492 209.8
[M+K]+ 478.10426 205.9
[M+H-H2O]+ 422.13836 192.2
[M+HCOO]- 484.13930 211.0
[M+CH3COO]- 498.15495 211.4
[M+Na-2H]- 460.11577 200.3
[M]+ 439.14055 206.9
[M]- 439.14165 206.9
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.