CID 6321193

Schembl1763052

Structural Information

Molecular Formula
C25H22N6O4
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CN=NC=C5
InChI
InChI=1S/C25H22N6O4/c1-35-19-15-27-21(17-7-8-28-29-13-17)22-20(19)18(14-26-22)23(32)25(34)31-11-9-30(10-12-31)24(33)16-5-3-2-4-6-16/h2-8,13-15,26H,9-12H2,1H3
InChIKey
GNGDTVKVNBHXGC-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridazin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

48
Patents

470.17026 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.17754 209.9
[M+Na]+ 493.15948 215.1
[M-H]- 469.16298 214.5
[M+NH4]+ 488.20408 209.9
[M+K]+ 509.13342 207.9
[M+H-H2O]+ 453.16752 195.9
[M+HCOO]- 515.16846 218.7
[M+CH3COO]- 529.18411 214.9
[M+Na-2H]- 491.14493 209.0
[M]+ 470.16971 208.0
[M]- 470.17081 208.0
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.