CID 478989

7-(5-aminopentylamino)-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C18H22FN3O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)NCCCCCN)F)C(=O)O
InChI
InChI=1S/C18H22FN3O3/c19-14-8-12-16(9-15(14)21-7-3-1-2-6-20)22(11-4-5-11)10-13(17(12)23)18(24)25/h8-11,21H,1-7,20H2,(H,24,25)
InChIKey
CATWLZMVGNIYAY-UHFFFAOYSA-N
Compound name
7-(5-aminopentylamino)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.16452 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17180 177.6
[M+Na]+ 370.15374 186.7
[M-H]- 346.15724 181.5
[M+NH4]+ 365.19834 184.9
[M+K]+ 386.12768 179.3
[M+H-H2O]+ 330.16178 168.8
[M+HCOO]- 392.16272 196.8
[M+CH3COO]- 406.17837 220.2
[M+Na-2H]- 368.13919 179.1
[M]+ 347.16397 180.2
[M]- 347.16507 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.