CID 479035

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

Structural Information

Molecular Formula
C18H22FN3O3
SMILES
CCC(CCNC1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)C3CC3)F)N
InChI
InChI=1S/C18H22FN3O3/c1-2-10(20)5-6-21-15-8-16-12(7-14(15)19)17(23)13(18(24)25)9-22(16)11-3-4-11/h7-11,21H,2-6,20H2,1H3,(H,24,25)
InChIKey
ISEDIZRMSOSIPT-UHFFFAOYSA-N
Compound name
7-(3-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 177.2
[M+Na]+ 370.15374 186.0
[M-H]- 346.15724 181.2
[M+NH4]+ 365.19834 184.5
[M+K]+ 386.12768 179.2
[M+H-H2O]+ 330.16178 168.7
[M+HCOO]- 392.16272 195.5
[M+CH3COO]- 406.17837 221.1
[M+Na-2H]- 368.13919 177.6
[M]+ 347.16397 179.3
[M]- 347.16507 179.3
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.