CID 5280156

Schembl1763352

Structural Information

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

42
Patents

440.1597 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.166976 202.8
[M+Na]+ 463.148918 207.9
[M-H]- 439.152424 207.1
[M+NH4]+ 458.193523 203.9
[M+K]+ 479.122858 200.0
[M+H-H2O]+ 423.156960 188.8
[M+HCOO]- 485.157901 211.8
[M+CH3COO]- 499.173551 208.1
[M+Na-2H]- 461.134366 202.9
[M]+ 440.15915142 198.8
[M]- 440.16024858 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