CID 478985

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

Structural Information

Molecular Formula
C22H22F3N3O3
SMILES
C1=CC(=C(C=C1F)F)N2C=C(C(=O)C3=CC(=C(C=C32)NCCCCCCN)F)C(=O)O
InChI
InChI=1S/C22H22F3N3O3/c23-13-5-6-19(17(25)9-13)28-12-15(22(30)31)21(29)14-10-16(24)18(11-20(14)28)27-8-4-2-1-3-7-26/h5-6,9-12,27H,1-4,7-8,26H2,(H,30,31)
InChIKey
ZKJSWGOFRHTGMF-UHFFFAOYSA-N
Compound name
7-(6-aminohexylamino)-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

433.16132 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.16860 203.1
[M+Na]+ 456.15054 211.6
[M-H]- 432.15404 204.0
[M+NH4]+ 451.19514 211.2
[M+K]+ 472.12448 204.1
[M+H-H2O]+ 416.15858 190.6
[M+HCOO]- 478.15952 219.3
[M+CH3COO]- 492.17517 235.9
[M+Na-2H]- 454.13599 201.4
[M]+ 433.16077 201.7
[M]- 433.16187 201.7
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.