CID 481124

Chembl127498

Structural Information

Molecular Formula
C22H23N5O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C5=CC=CC=N5)N)C(=O)O
InChI
InChI=1S/C22H23N5O3/c23-17-11-15-18(27(14-4-5-14)13-16(21(15)28)22(29)30)12-19(17)25-7-9-26(10-8-25)20-3-1-2-6-24-20/h1-3,6,11-14H,4-5,7-10,23H2,(H,29,30)
InChIKey
USFBRPFCJRPYBI-UHFFFAOYSA-N
Compound name
6-amino-1-cyclopropyl-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

405.18008 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.18736 206.8
[M+Na]+ 428.16930 215.1
[M-H]- 404.17280 213.1
[M+NH4]+ 423.21390 206.9
[M+K]+ 444.14324 206.2
[M+H-H2O]+ 388.17734 195.1
[M+HCOO]- 450.17828 219.1
[M+CH3COO]- 464.19393 212.7
[M+Na-2H]- 426.15475 206.5
[M]+ 405.17953 204.4
[M]- 405.18063 204.4
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.