CID 505560

Tert-butyl 2,4-dioxo-4-[3-phenylpropyl(6-quinolyl)amino]butanoate

Structural Information

Molecular Formula
C26H28N2O4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CCCC1=CC=CC=C1)C2=CC3=C(C=C2)N=CC=C3
InChI
InChI=1S/C26H28N2O4/c1-26(2,3)32-25(31)23(29)18-24(30)28(16-8-11-19-9-5-4-6-10-19)21-13-14-22-20(17-21)12-7-15-27-22/h4-7,9-10,12-15,17H,8,11,16,18H2,1-3H3
InChIKey
HZSJPUOJQJGKAW-UHFFFAOYSA-N
Compound name
tert-butyl 2,4-dioxo-4-[3-phenylpropyl(quinolin-6-yl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.2049 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.21218 206.8
[M+Na]+ 455.19412 209.4
[M-H]- 431.19762 212.8
[M+NH4]+ 450.23872 215.2
[M+K]+ 471.16806 206.5
[M+H-H2O]+ 415.20216 196.2
[M+HCOO]- 477.20310 223.5
[M+CH3COO]- 491.21875 234.1
[M+Na-2H]- 453.17957 208.6
[M]+ 432.20435 210.9
[M]- 432.20545 210.9
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.