CID 5279745

Schembl12215178

Structural Information

Molecular Formula
C24H20N6O3
SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C4=NC=CC5=CC=CC=C54)C#N
InChI
InChI=1S/C24H20N6O3/c1-33-19-14-27-18(12-25)21-20(19)17(13-28-21)22(31)24(32)30-10-8-29(9-11-30)23-16-5-3-2-4-15(16)6-7-26-23/h2-7,13-14,28H,8-11H2,1H3
InChIKey
HXLHWXDLLDPLDY-UHFFFAOYSA-N
Compound name
3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

440.1597 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.166976 204.2
[M+Na]+ 463.148918 212.6
[M-H]- 439.152424 204.2
[M+NH4]+ 458.193523 206.9
[M+K]+ 479.122858 201.9
[M+H-H2O]+ 423.156960 184.5
[M+HCOO]- 485.157901 210.4
[M+CH3COO]- 499.173551 208.2
[M+Na-2H]- 461.134366 203.1
[M]+ 440.15915142 197.1
[M]- 440.16024858 197.1
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