CID 505559

Tert-butyl 4-[1,3-benzodioxol-5-yl(2-naphthylmethyl)amino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C26H25NO6
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C26H25NO6/c1-26(2,3)33-25(30)21(28)14-24(29)27(20-10-11-22-23(13-20)32-16-31-22)15-17-8-9-18-6-4-5-7-19(18)12-17/h4-13H,14-16H2,1-3H3
InChIKey
UIMMMBFCSWYNSV-UHFFFAOYSA-N
Compound name
tert-butyl 4-[1,3-benzodioxol-5-yl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.16818 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.17546 207.7
[M+Na]+ 470.15740 211.2
[M-H]- 446.16090 217.9
[M+NH4]+ 465.20200 217.1
[M+K]+ 486.13134 212.0
[M+H-H2O]+ 430.16544 199.6
[M+HCOO]- 492.16638 223.2
[M+CH3COO]- 506.18203 235.9
[M+Na-2H]- 468.14285 209.7
[M]+ 447.16763 213.9
[M]- 447.16873 213.9
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.