CID 461883

Pd 111752

Structural Information

Molecular Formula
C22H29FN4O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C4CCN(CC4)C)F)C(=O)O
InChI
InChI=1S/C22H29FN4O3/c1-3-25-14-17(22(29)30)21(28)16-12-18(23)20(13-19(16)25)27-10-8-26(9-11-27)15-4-6-24(2)7-5-15/h12-15H,3-11H2,1-2H3,(H,29,30)
InChIKey
LOWLFTSISNAIDN-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-7-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

416.22238 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22966 206.4
[M+Na]+ 439.21160 211.7
[M-H]- 415.21510 207.7
[M+NH4]+ 434.25620 211.0
[M+K]+ 455.18554 204.7
[M+H-H2O]+ 399.21964 192.9
[M+HCOO]- 461.22058 211.8
[M+CH3COO]- 475.23623 211.4
[M+Na-2H]- 437.19705 202.1
[M]+ 416.22183 199.7
[M]- 416.22293 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

literature stripe

Patent stripe

No patent data available for this compound.