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]+ 446.232576 212.1
[M+Na]+ 468.214518 213.9
[M-H]- 444.218024 219.1
[M+NH4]+ 463.259123 221.4
[M+K]+ 484.188458 210.8
[M+H-H2O]+ 428.222560 202.0
[M+HCOO]- 490.223501 229.5
[M+CH3COO]- 504.239151 237.3
[M+Na-2H]- 466.199966 212.5
[M]+ 445.22475142 216.4
[M]- 445.22584858 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.