CID 481126

Chembl127499

Structural Information

Molecular Formula
C22H25N5O3
SMILES
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)N)N3CCN(CC3)C4=CC=CC=N4)C
InChI
InChI=1S/C22H25N5O3/c1-3-30-22(29)16-14-25(2)18-13-19(17(23)12-15(18)21(16)28)26-8-10-27(11-9-26)20-6-4-5-7-24-20/h4-7,12-14H,3,8-11,23H2,1-2H3
InChIKey
VREZPJZIWGZIEL-UHFFFAOYSA-N
Compound name
ethyl 6-amino-1-methyl-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

407.19574 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.20302 202.8
[M+Na]+ 430.18496 209.7
[M-H]- 406.18846 207.3
[M+NH4]+ 425.22956 207.9
[M+K]+ 446.15890 203.1
[M+H-H2O]+ 390.19300 189.7
[M+HCOO]- 452.19394 215.5
[M+CH3COO]- 466.20959 209.6
[M+Na-2H]- 428.17041 203.3
[M]+ 407.19519 201.0
[M]- 407.19629 201.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.