CID 170454783

7-[2-aminoethyl(2-oxopropyl)amino]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C21H18F3N3O4
SMILES
CC(=O)CN(CCN)C1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)C3=C(C=C(C=C3)F)F)F
InChI
InChI=1S/C21H18F3N3O4/c1-11(28)9-26(5-4-25)19-8-18-13(7-16(19)24)20(29)14(21(30)31)10-27(18)17-3-2-12(22)6-15(17)23/h2-3,6-8,10H,4-5,9,25H2,1H3,(H,30,31)
InChIKey
ICOSLPKUFTVTOI-UHFFFAOYSA-N
Compound name
7-[2-aminoethyl(2-oxopropyl)amino]-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.12494 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.132216 200.0
[M+Na]+ 456.114158 208.8
[M-H]- 432.117664 202.7
[M+NH4]+ 451.158763 208.5
[M+K]+ 472.088098 203.8
[M+H-H2O]+ 416.122200 187.7
[M+HCOO]- 478.123141 216.5
[M+CH3COO]- 492.138791 238.7
[M+Na-2H]- 454.099606 197.3
[M]+ 433.12439142 199.7
[M]- 433.12548858 199.7
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.