CID 484883

3-quinolinecarboxylic acid, 8-chloro-6-fluoro-1,4-dihydro-1-[3-(4-morpholinyl)phenyl]-4-oxo-7-(4-phenyl-1-piperazinyl)-

Structural Information

Molecular Formula
C30H28ClFN4O4
SMILES
C1CN(CCN1C2=CC=CC=C2)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5=CC(=CC=C5)N6CCOCC6)F
InChI
InChI=1S/C30H28ClFN4O4/c31-26-27-23(18-25(32)28(26)35-11-9-33(10-12-35)20-5-2-1-3-6-20)29(37)24(30(38)39)19-36(27)22-8-4-7-21(17-22)34-13-15-40-16-14-34/h1-8,17-19H,9-16H2,(H,38,39)
InChIKey
SJBSIFBWKZROAF-UHFFFAOYSA-N
Compound name
8-chloro-6-fluoro-1-(3-morpholin-4-ylphenyl)-4-oxo-7-(4-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.1783 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.18558 238.1
[M+Na]+ 585.16752 243.0
[M-H]- 561.17102 245.2
[M+NH4]+ 580.21212 234.6
[M+K]+ 601.14146 235.0
[M+H-H2O]+ 545.17556 220.4
[M+HCOO]- 607.17650 237.2
[M+CH3COO]- 621.19215 240.6
[M+Na-2H]- 583.15297 233.2
[M]+ 562.17775 233.2
[M]- 562.17885 233.2
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.