CID 49768682

7-[4-(4-chlorophenyl)-4-hydroxy-1-piperidyl]-1-(2,4-difluorophenyl)-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C27H20ClF2N3O6
SMILES
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=C(C=C(C=C5)F)F)[N+](=O)[O-]
InChI
InChI=1S/C27H20ClF2N3O6/c28-16-3-1-15(2-4-16)27(37)7-9-31(10-8-27)23-13-22-18(12-24(23)33(38)39)25(34)19(26(35)36)14-32(22)21-6-5-17(29)11-20(21)30/h1-6,11-14,37H,7-10H2,(H,35,36)
InChIKey
OWKXMCVRNAELIK-UHFFFAOYSA-N
Compound name
7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.1009 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.10818 226.7
[M+Na]+ 578.09012 232.9
[M-H]- 554.09362 232.2
[M+NH4]+ 573.13472 228.8
[M+K]+ 594.06406 221.8
[M+H-H2O]+ 538.09816 216.9
[M+HCOO]- 600.09910 232.2
[M+CH3COO]- 614.11475 241.0
[M+Na-2H]- 576.07557 227.0
[M]+ 555.10035 223.5
[M]- 555.10145 223.5
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.