CID 505572

Tert-butyl 4-[(3,5-dichlorophenyl)methyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C26H25Cl2NO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)CC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C26H25Cl2NO4/c1-26(2,3)33-25(32)23(30)14-24(31)29(16-18-11-21(27)13-22(28)12-18)15-17-8-9-19-6-4-5-7-20(19)10-17/h4-13H,14-16H2,1-3H3
InChIKey
KEWQGAUNVGJUSW-UHFFFAOYSA-N
Compound name
tert-butyl 4-[(3,5-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.11606 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.12334 212.6
[M+Na]+ 508.10528 218.6
[M-H]- 484.10878 220.2
[M+NH4]+ 503.14988 222.6
[M+K]+ 524.07922 213.4
[M+H-H2O]+ 468.11332 205.0
[M+HCOO]- 530.11426 221.6
[M+CH3COO]- 544.12991 240.9
[M+Na-2H]- 506.09073 212.0
[M]+ 485.11551 221.6
[M]- 485.11661 221.6
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.