CID 5280139

Schembl1763089

Structural Information

Molecular Formula
C24H20N6O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=CN=C4C5=CN=CN=C5
InChI
InChI=1S/C24H20N6O3/c31-22(19-14-28-21-18(19)6-7-27-20(21)17-12-25-15-26-13-17)24(33)30-10-8-29(9-11-30)23(32)16-4-2-1-3-5-16/h1-7,12-15,28H,8-11H2
InChIKey
FOCUBLNSBOPTQN-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

440.1597 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.16698 202.8
[M+Na]+ 463.14892 207.9
[M-H]- 439.15242 207.1
[M+NH4]+ 458.19352 203.9
[M+K]+ 479.12286 200.0
[M+H-H2O]+ 423.15696 188.8
[M+HCOO]- 485.15790 211.8
[M+CH3COO]- 499.17355 208.1
[M+Na-2H]- 461.13437 202.9
[M]+ 440.15915 198.8
[M]- 440.16025 198.8
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

patents stripe