CID 479023

7-[3-(cyclohexylamino)propylamino]-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C22H28FN3O3
SMILES
C1CCC(CC1)NCCCNC2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C22H28FN3O3/c23-18-11-16-20(26(15-7-8-15)13-17(21(16)27)22(28)29)12-19(18)25-10-4-9-24-14-5-2-1-3-6-14/h11-15,24-25H,1-10H2,(H,28,29)
InChIKey
OBYUENAITFSIRV-UHFFFAOYSA-N
Compound name
7-[3-(cyclohexylamino)propylamino]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.21146 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.21874 189.8
[M+Na]+ 424.20068 195.4
[M-H]- 400.20418 195.7
[M+NH4]+ 419.24528 194.5
[M+K]+ 440.17462 188.3
[M+H-H2O]+ 384.20872 179.9
[M+HCOO]- 446.20966 205.6
[M+CH3COO]- 460.22531 229.4
[M+Na-2H]- 422.18613 190.2
[M]+ 401.21091 188.1
[M]- 401.21201 188.1
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.