CID 505587

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

Structural Information

Molecular Formula
C27H29NO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CCC1=CC=CC=C1)CC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C27H29NO4/c1-27(2,3)32-26(31)24(29)18-25(30)28(16-15-20-9-5-4-6-10-20)19-21-13-14-22-11-7-8-12-23(22)17-21/h4-14,17H,15-16,18-19H2,1-3H3
InChIKey
GTMRHQVTNRSOHO-UHFFFAOYSA-N
Compound name
tert-butyl 4-[naphthalen-2-ylmethyl(2-phenylethyl)amino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.20966 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.21694 207.5
[M+Na]+ 454.19888 209.7
[M-H]- 430.20238 214.7
[M+NH4]+ 449.24348 217.3
[M+K]+ 470.17282 206.9
[M+H-H2O]+ 414.20692 197.6
[M+HCOO]- 476.20786 225.2
[M+CH3COO]- 490.22351 234.4
[M+Na-2H]- 452.18433 208.4
[M]+ 431.20911 211.4
[M]- 431.21021 211.4
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.