CID 3012848

Chembl427515

Structural Information

Molecular Formula
C21H23N5O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=CC=CC=N4)N)C(=O)O
InChI
InChI=1S/C21H23N5O3/c1-2-24-13-15(21(28)29)20(27)14-11-16(22)18(12-17(14)24)25-7-9-26(10-8-25)19-5-3-4-6-23-19/h3-6,11-13H,2,7-10,22H2,1H3,(H,28,29)
InChIKey
LEHQPVVADKQSJF-UHFFFAOYSA-N
Compound name
6-amino-1-ethyl-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.18008 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.18736 198.1
[M+Na]+ 416.16930 205.0
[M-H]- 392.17280 201.5
[M+NH4]+ 411.21390 203.1
[M+K]+ 432.14324 197.9
[M+H-H2O]+ 376.17734 185.7
[M+HCOO]- 438.17828 209.7
[M+CH3COO]- 452.19393 204.8
[M+Na-2H]- 414.15475 198.8
[M]+ 393.17953 194.4
[M]- 393.18063 194.4
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.