CID 5279748

1h-indole-7-carboxylic acid, 3-[2-[4-(1-isoquinolinyl)-1-piperazinyl]-1,2-dioxoethyl]-4-methoxy-

Structural Information

Molecular Formula
C25H22N4O5
SMILES
COC1=C2C(=CNC2=C(C=C1)C(=O)O)C(=O)C(=O)N3CCN(CC3)C4=NC=CC5=CC=CC=C54
InChI
InChI=1S/C25H22N4O5/c1-34-19-7-6-17(25(32)33)21-20(19)18(14-27-21)22(30)24(31)29-12-10-28(11-13-29)23-16-5-3-2-4-15(16)8-9-26-23/h2-9,14,27H,10-13H2,1H3,(H,32,33)
InChIKey
CHSCSYZWYXPDLV-UHFFFAOYSA-N
Compound name
3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

458.15903 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.16631 206.9
[M+Na]+ 481.14825 212.2
[M-H]- 457.15175 210.7
[M+NH4]+ 476.19285 210.9
[M+K]+ 497.12219 206.1
[M+H-H2O]+ 441.15629 195.3
[M+HCOO]- 503.15723 215.6
[M+CH3COO]- 517.17288 212.6
[M+Na-2H]- 479.13370 205.6
[M]+ 458.15848 205.7
[M]- 458.15958 205.7
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.