CID 484875

3-quinolinecarboxylic acid, 6-fluoro-7-[4-(4-fluorophenyl)-1-piperazinyl]-1,4-dihydro-1-[2-(4-morpholinyl)phenyl]-4-oxo-

Structural Information

Molecular Formula
C30H28F2N4O4
SMILES
C1CN(CCN1C2=CC=C(C=C2)F)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=CC=C5N6CCOCC6)F
InChI
InChI=1S/C30H28F2N4O4/c31-20-5-7-21(8-6-20)33-9-11-34(12-10-33)28-18-27-22(17-24(28)32)29(37)23(30(38)39)19-36(27)26-4-2-1-3-25(26)35-13-15-40-16-14-35/h1-8,17-19H,9-16H2,(H,38,39)
InChIKey
SUFWJHIYPJENPG-UHFFFAOYSA-N
Compound name
6-fluoro-7-[4-(4-fluorophenyl)piperazin-1-yl]-1-(2-morpholin-4-ylphenyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.2079 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.21518 237.9
[M+Na]+ 569.19712 242.3
[M-H]- 545.20062 244.1
[M+NH4]+ 564.24172 234.0
[M+K]+ 585.17106 234.3
[M+H-H2O]+ 529.20516 219.2
[M+HCOO]- 591.20610 240.3
[M+CH3COO]- 605.22175 240.1
[M+Na-2H]- 567.18257 232.6
[M]+ 546.20735 229.4
[M]- 546.20845 229.4
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.