CID 5279750

Schembl12215187

Structural Information

Molecular Formula
C25H23N5O4
SMILES
COC1=C2C(=CNC2=C(C=C1)C(=O)N)C(=O)C(=O)N3CCN(CC3)C4=NC=CC5=CC=CC=C54
InChI
InChI=1S/C25H23N5O4/c1-34-19-7-6-17(23(26)32)21-20(19)18(14-28-21)22(31)25(33)30-12-10-29(11-13-30)24-16-5-3-2-4-15(16)8-9-27-24/h2-9,14,28H,10-13H2,1H3,(H2,26,32)
InChIKey
KGNYCFFSOJSUBI-UHFFFAOYSA-N
Compound name
3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

457.17502 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.18230 207.4
[M+Na]+ 480.16424 212.6
[M-H]- 456.16774 212.0
[M+NH4]+ 475.20884 211.8
[M+K]+ 496.13818 206.2
[M+H-H2O]+ 440.17228 195.6
[M+HCOO]- 502.17322 218.0
[M+CH3COO]- 516.18887 213.2
[M+Na-2H]- 478.14969 206.4
[M]+ 457.17447 205.2
[M]- 457.17557 205.2
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