CID 484876

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

Structural Information

Molecular Formula
C30H29FN4O4
SMILES
C1CN(CCN1C2=CC=CC=C2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC(=CC=C5)N6CCOCC6)F
InChI
InChI=1S/C30H29FN4O4/c31-26-18-24-27(19-28(26)34-11-9-32(10-12-34)21-5-2-1-3-6-21)35(20-25(29(24)36)30(37)38)23-8-4-7-22(17-23)33-13-15-39-16-14-33/h1-8,17-20H,9-16H2,(H,37,38)
InChIKey
WDXOBZUMINUXTA-UHFFFAOYSA-N
Compound name
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

528.2173 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.22458 232.4
[M+Na]+ 551.20652 235.8
[M-H]- 527.21002 239.4
[M+NH4]+ 546.25112 228.9
[M+K]+ 567.18046 228.3
[M+H-H2O]+ 511.21456 214.5
[M+HCOO]- 573.21550 235.9
[M+CH3COO]- 587.23115 234.9
[M+Na-2H]- 549.19197 228.6
[M]+ 528.21675 224.3
[M]- 528.21785 224.3
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.