CID 481130

Chembl123681

Structural Information

Molecular Formula
C23H25FN4O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4=CC=CC=N4)F)C(=O)O
InChI
InChI=1S/C23H25FN4O3/c1-23(2,3)28-14-16(22(30)31)21(29)15-12-17(24)19(13-18(15)28)26-8-10-27(11-9-26)20-6-4-5-7-25-20/h4-7,12-14H,8-11H2,1-3H3,(H,30,31)
InChIKey
XNBXEJAEIXAJNT-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.19107 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.19835 207.7
[M+Na]+ 447.18029 214.9
[M-H]- 423.18379 210.1
[M+NH4]+ 442.22489 212.0
[M+K]+ 463.15423 207.8
[M+H-H2O]+ 407.18833 194.6
[M+HCOO]- 469.18927 215.3
[M+CH3COO]- 483.20492 227.6
[M+Na-2H]- 445.16574 207.8
[M]+ 424.19052 204.5
[M]- 424.19162 204.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.