CID 3012860

Chembl187608

Structural Information

Molecular Formula
C20H20FN5O3
SMILES
CN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(CC3)C4=CC=CC=N4)N)C(=O)O
InChI
InChI=1S/C20H20FN5O3/c1-24-11-13(20(28)29)19(27)12-10-14(22)18(16(21)17(12)24)26-8-6-25(7-9-26)15-4-2-3-5-23-15/h2-5,10-11H,6-9,22H2,1H3,(H,28,29)
InChIKey
DAHDCVSRYQONOR-UHFFFAOYSA-N
Compound name
6-amino-8-fluoro-1-methyl-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

397.15503 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.16231 198.4
[M+Na]+ 420.14425 206.8
[M-H]- 396.14775 201.0
[M+NH4]+ 415.18885 203.5
[M+K]+ 436.11819 199.3
[M+H-H2O]+ 380.15229 185.4
[M+HCOO]- 442.15323 209.3
[M+CH3COO]- 456.16888 205.2
[M+Na-2H]- 418.12970 198.1
[M]+ 397.15448 193.9
[M]- 397.15558 193.9
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.