CID 478986

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

Structural Information

Molecular Formula
C23H24F3N3O3
SMILES
C1=CC(=C(C=C1F)F)N2C=C(C(=O)C3=CC(=C(C=C32)NCCCCCCCN)F)C(=O)O
InChI
InChI=1S/C23H24F3N3O3/c24-14-6-7-20(18(26)10-14)29-13-16(23(31)32)22(30)15-11-17(25)19(12-21(15)29)28-9-5-3-1-2-4-8-27/h6-7,10-13,28H,1-5,8-9,27H2,(H,31,32)
InChIKey
JINHUSRMEHPHIK-UHFFFAOYSA-N
Compound name
7-(7-aminoheptylamino)-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

447.17697 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.18425 207.5
[M+Na]+ 470.16619 215.5
[M-H]- 446.16969 208.2
[M+NH4]+ 465.21079 215.1
[M+K]+ 486.14013 207.9
[M+H-H2O]+ 430.17423 194.8
[M+HCOO]- 492.17517 223.4
[M+CH3COO]- 506.19082 238.8
[M+Na-2H]- 468.15164 205.4
[M]+ 447.17642 206.5
[M]- 447.17752 206.5
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.