CID 481119

Chembl124915

Structural Information

Molecular Formula
C25H31N5O3
SMILES
CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)N)N3CCN(CC3)C4=CC=CC=N4)C(C)(C)C
InChI
InChI=1S/C25H31N5O3/c1-5-33-24(32)18-16-30(25(2,3)4)20-15-21(19(26)14-17(20)23(18)31)28-10-12-29(13-11-28)22-8-6-7-9-27-22/h6-9,14-16H,5,10-13,26H2,1-4H3
InChIKey
BYKIUHHQDXZBFX-UHFFFAOYSA-N
Compound name
ethyl 6-amino-1-tert-butyl-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.24268 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.24996 216.8
[M+Na]+ 472.23190 222.6
[M-H]- 448.23540 221.1
[M+NH4]+ 467.27650 220.3
[M+K]+ 488.20584 216.3
[M+H-H2O]+ 432.23994 203.9
[M+HCOO]- 494.24088 226.7
[M+CH3COO]- 508.25653 237.1
[M+Na-2H]- 470.21735 216.8
[M]+ 449.24213 215.3
[M]- 449.24323 215.3
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.