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]+ 420.152976 198.6
[M+Na]+ 442.134918 207.6
[M-H]- 418.138424 199.8
[M+NH4]+ 437.179523 207.4
[M+K]+ 458.108858 200.3
[M+H-H2O]+ 402.142960 186.3
[M+HCOO]- 464.143901 215.2
[M+CH3COO]- 478.159551 233.0
[M+Na-2H]- 440.120366 197.5
[M]+ 419.14515142 197.0
[M]- 419.14624858 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.