CID 505556

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

Structural Information

Molecular Formula
C28H31NO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CCCC1=CC=CC=C1)CC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C28H31NO4/c1-28(2,3)33-27(32)25(30)19-26(31)29(17-9-12-21-10-5-4-6-11-21)20-22-15-16-23-13-7-8-14-24(23)18-22/h4-8,10-11,13-16,18H,9,12,17,19-20H2,1-3H3
InChIKey
LLOTUGBYIKRRMM-UHFFFAOYSA-N
Compound name
tert-butyl 4-[naphthalen-2-ylmethyl(3-phenylpropyl)amino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.2253 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.23258 212.1
[M+Na]+ 468.21452 213.9
[M-H]- 444.21802 219.1
[M+NH4]+ 463.25912 221.4
[M+K]+ 484.18846 210.8
[M+H-H2O]+ 428.22256 202.0
[M+HCOO]- 490.22350 229.5
[M+CH3COO]- 504.23915 237.3
[M+Na-2H]- 466.19997 212.5
[M]+ 445.22475 216.4
[M]- 445.22585 216.4
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.