CID 3053375

Piperazinepropanol, 4-phenyl-, n-(7-chloro-4-quinolyl)anthranilate, dihydrochloride

Structural Information

Molecular Formula
C29H29ClN4O2
SMILES
C1CN(CCN1CCCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)Cl)C5=CC=CC=C5
InChI
InChI=1S/C29H29ClN4O2/c30-22-11-12-24-27(13-14-31-28(24)21-22)32-26-10-5-4-9-25(26)29(35)36-20-6-15-33-16-18-34(19-17-33)23-7-2-1-3-8-23/h1-5,7-14,21H,6,15-20H2,(H,31,32)
InChIKey
RXQQIVAQBYVVOR-UHFFFAOYSA-N
Compound name
3-(4-phenylpiperazin-1-yl)propyl 2-[(7-chloroquinolin-4-yl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.1979 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.20518 221.6
[M+Na]+ 523.18712 225.0
[M-H]- 499.19062 228.5
[M+NH4]+ 518.23172 223.9
[M+K]+ 539.16106 216.0
[M+H-H2O]+ 483.19516 206.4
[M+HCOO]- 545.19610 229.9
[M+CH3COO]- 559.21175 226.2
[M+Na-2H]- 521.17257 222.8
[M]+ 500.19735 220.4
[M]- 500.19845 220.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.