CID 484856

6-fluoro-7-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C30H27FN6O4
SMILES
COC1=CC=CC(=C1)N2CCN(CC2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6C=CN=N6)F
InChI
InChI=1S/C30H27FN6O4/c1-41-23-4-2-3-22(15-23)34-11-13-35(14-12-34)28-17-27-24(16-26(28)31)29(38)25(30(39)40)19-37(27)21-7-5-20(6-8-21)18-36-10-9-32-33-36/h2-10,15-17,19H,11-14,18H2,1H3,(H,39,40)
InChIKey
DHCHJPMPQBMWHI-UHFFFAOYSA-N
Compound name
6-fluoro-7-[4-(3-methoxyphenyl)piperazin-1-yl]-4-oxo-1-[4-(triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.20776 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.21504 235.3
[M+Na]+ 577.19698 242.6
[M-H]- 553.20048 242.1
[M+NH4]+ 572.24158 232.1
[M+K]+ 593.17092 233.0
[M+H-H2O]+ 537.20502 218.4
[M+HCOO]- 599.20596 243.4
[M+CH3COO]- 613.22161 239.1
[M+Na-2H]- 575.18243 231.8
[M]+ 554.20721 234.5
[M]- 554.20831 234.5
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.