CID 484867

7-[4-(2-ethoxyphenyl)piperazin-1-yl]-6,8-difluoro-4-oxo-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C31H28F2N6O4
SMILES
CCOC1=CC=CC=C1N2CCN(CC2)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6C=NC=N6)F
InChI
InChI=1S/C31H28F2N6O4/c1-2-43-26-6-4-3-5-25(26)36-11-13-37(14-12-36)29-24(32)15-22-28(27(29)33)39(17-23(30(22)40)31(41)42)21-9-7-20(8-10-21)16-38-19-34-18-35-38/h3-10,15,17-19H,2,11-14,16H2,1H3,(H,41,42)
InChIKey
JRVLLXDFQFLQRE-UHFFFAOYSA-N
Compound name
7-[4-(2-ethoxyphenyl)piperazin-1-yl]-6,8-difluoro-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

586.214 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.22128 243.9
[M+Na]+ 609.20322 251.6
[M-H]- 585.20672 249.6
[M+NH4]+ 604.24782 239.6
[M+K]+ 625.17716 241.3
[M+H-H2O]+ 569.21126 226.1
[M+HCOO]- 631.21220 250.5
[M+CH3COO]- 645.22785 246.9
[M+Na-2H]- 607.18867 238.4
[M]+ 586.21345 242.9
[M]- 586.21455 242.9
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.