CID 505574

Tert-butyl 2,4-dioxo-4-[3-phenyl-n-(3-phenylpropyl)anilino]butanoate

Structural Information

Molecular Formula
C29H31NO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CCCC1=CC=CC=C1)C2=CC=CC(=C2)C3=CC=CC=C3
InChI
InChI=1S/C29H31NO4/c1-29(2,3)34-28(33)26(31)21-27(32)30(19-11-14-22-12-6-4-7-13-22)25-18-10-17-24(20-25)23-15-8-5-9-16-23/h4-10,12-13,15-18,20H,11,14,19,21H2,1-3H3
InChIKey
BIAFXJXNWSZRSL-UHFFFAOYSA-N
Compound name
tert-butyl 2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.2253 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.23258 214.7
[M+Na]+ 480.21452 216.0
[M-H]- 456.21802 224.0
[M+NH4]+ 475.25912 222.1
[M+K]+ 496.18846 212.9
[M+H-H2O]+ 440.22256 203.7
[M+HCOO]- 502.22350 233.3
[M+CH3COO]- 516.23915 238.4
[M+Na-2H]- 478.19997 213.8
[M]+ 457.22475 217.9
[M]- 457.22585 217.9
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.