CID 484842

1-tert-butyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C22H24FN5O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=NC=CC=N4)F)C(=O)O
InChI
InChI=1S/C22H24FN5O3/c1-22(2,3)28-13-15(20(30)31)19(29)14-11-16(23)18(12-17(14)28)26-7-9-27(10-8-26)21-24-5-4-6-25-21/h4-6,11-13H,7-10H2,1-3H3,(H,30,31)
InChIKey
XOOFCOQKDNTIKY-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.1863 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.19358 208.9
[M+Na]+ 448.17552 216.6
[M-H]- 424.17902 210.2
[M+NH4]+ 443.22012 211.8
[M+K]+ 464.14946 209.2
[M+H-H2O]+ 408.18356 195.4
[M+HCOO]- 470.18450 215.5
[M+CH3COO]- 484.20015 227.5
[M+Na-2H]- 446.16097 209.5
[M]+ 425.18575 205.8
[M]- 425.18685 205.8
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.