CID 484870

3-quinolinecarboxylic acid, 6-fluoro-1,4-dihydro-7-(3-methyl-4-phenyl-1-piperazinyl)-4-oxo-1-[4-(1h-1,2,4-triazol-1-ylmethyl)phenyl]-

Structural Information

Molecular Formula
C30H27FN6O3
SMILES
CC1CN(CCN1C2=CC=CC=C2)C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6C=NC=N6)F
InChI
InChI=1S/C30H27FN6O3/c1-20-15-34(11-12-36(20)22-5-3-2-4-6-22)28-14-27-24(13-26(28)31)29(38)25(30(39)40)17-37(27)23-9-7-21(8-10-23)16-35-19-32-18-33-35/h2-10,13-14,17-20H,11-12,15-16H2,1H3,(H,39,40)
InChIKey
KFPFRLZJBZOEOM-UHFFFAOYSA-N
Compound name
6-fluoro-7-(3-methyl-4-phenylpiperazin-1-yl)-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.2129 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.22018 233.8
[M+Na]+ 561.20212 241.6
[M-H]- 537.20562 240.6
[M+NH4]+ 556.24672 231.4
[M+K]+ 577.17606 231.0
[M+H-H2O]+ 521.21016 217.0
[M+HCOO]- 583.21110 241.8
[M+CH3COO]- 597.22675 237.8
[M+Na-2H]- 559.18757 229.9
[M]+ 538.21235 231.7
[M]- 538.21345 231.7
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.