CID 478984

7-(5-aminopentylamino)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C21H20F3N3O3
SMILES
C1=CC(=C(C=C1F)F)N2C=C(C(=O)C3=CC(=C(C=C32)NCCCCCN)F)C(=O)O
InChI
InChI=1S/C21H20F3N3O3/c22-12-4-5-18(16(24)8-12)27-11-14(21(29)30)20(28)13-9-15(23)17(10-19(13)27)26-7-3-1-2-6-25/h4-5,8-11,26H,1-3,6-7,25H2,(H,29,30)
InChIKey
NTVQHBOFOAOVBT-UHFFFAOYSA-N
Compound name
7-(5-aminopentylamino)-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.1457 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.15298 198.6
[M+Na]+ 442.13492 207.6
[M-H]- 418.13842 199.8
[M+NH4]+ 437.17952 207.4
[M+K]+ 458.10886 200.3
[M+H-H2O]+ 402.14296 186.3
[M+HCOO]- 464.14390 215.3
[M+CH3COO]- 478.15955 233.0
[M+Na-2H]- 440.12037 197.5
[M]+ 419.14515 197.0
[M]- 419.14625 197.0
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.