CID 484850

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

Structural Information

Molecular Formula
C31H30N6O4
SMILES
CCOC1=CC=CC=C1N2CCN(CC2)C3=CC4=C(C=C3)C(=O)C(=CN4C5=CC=C(C=C5)CN6C=NC=N6)C(=O)O
InChI
InChI=1S/C31H30N6O4/c1-2-41-29-6-4-3-5-27(29)35-15-13-34(14-16-35)24-11-12-25-28(17-24)37(19-26(30(25)38)31(39)40)23-9-7-22(8-10-23)18-36-21-32-20-33-36/h3-12,17,19-21H,2,13-16,18H2,1H3,(H,39,40)
InChIKey
WSBZEUHSTRVQIG-UHFFFAOYSA-N
Compound name
7-[4-(2-ethoxyphenyl)piperazin-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

550.23285 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.24013 234.3
[M+Na]+ 573.22207 240.2
[M-H]- 549.22557 241.8
[M+NH4]+ 568.26667 231.0
[M+K]+ 589.19601 231.0
[M+H-H2O]+ 533.23011 218.0
[M+HCOO]- 595.23105 243.1
[M+CH3COO]- 609.24670 238.0
[M+Na-2H]- 571.20752 231.7
[M]+ 550.23230 234.0
[M]- 550.23340 234.0
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.