CID 484066

Chembl172791

Structural Information

Molecular Formula
C25H22F2N4O3
SMILES
CN1C=C(C(=O)C2=C1N=C3C=C(C(=CC3=C2)F)N4CCN(CC4)CC5=CC=C(C=C5)F)C(=O)O
InChI
InChI=1S/C25H22F2N4O3/c1-29-14-19(25(33)34)23(32)18-10-16-11-20(27)22(12-21(16)28-24(18)29)31-8-6-30(7-9-31)13-15-2-4-17(26)5-3-15/h2-5,10-12,14H,6-9,13H2,1H3,(H,33,34)
InChIKey
NYFYHXIUSGTTHI-UHFFFAOYSA-N
Compound name
7-fluoro-8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

464.166 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.17328 217.1
[M+Na]+ 487.15522 226.7
[M-H]- 463.15872 219.5
[M+NH4]+ 482.19982 220.6
[M+K]+ 503.12916 217.4
[M+H-H2O]+ 447.16326 201.5
[M+HCOO]- 509.16420 225.2
[M+CH3COO]- 523.17985 222.7
[M+Na-2H]- 485.14067 216.6
[M]+ 464.16545 214.8
[M]- 464.16655 214.8
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

patents stripe