CID 484849

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

Structural Information

Molecular Formula
C30H28N6O3
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)C3=CC4=C(C=C3)C(=O)C(=CN4C5=CC=C(C=C5)CN6C=NC=N6)C(=O)O
InChI
InChI=1S/C30H28N6O3/c1-21-3-2-4-24(15-21)33-11-13-34(14-12-33)25-9-10-26-28(16-25)36(18-27(29(26)37)30(38)39)23-7-5-22(6-8-23)17-35-20-31-19-32-35/h2-10,15-16,18-20H,11-14,17H2,1H3,(H,38,39)
InChIKey
YLHCQTNHVGGZOE-UHFFFAOYSA-N
Compound name
7-[4-(3-methylphenyl)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

520.2223 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.22958 229.1
[M+Na]+ 543.21152 235.9
[M-H]- 519.21502 236.7
[M+NH4]+ 538.25612 227.1
[M+K]+ 559.18546 225.8
[M+H-H2O]+ 503.21956 213.0
[M+HCOO]- 565.22050 238.1
[M+CH3COO]- 579.23615 233.3
[M+Na-2H]- 541.19697 226.6
[M]+ 520.22175 227.3
[M]- 520.22285 227.3
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.