CID 505557

Tert-butyl 4-[4-benzyl-n-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C32H31NO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC=C(C=C3)CC4=CC=CC=C4
InChI
InChI=1S/C32H31NO4/c1-32(2,3)37-31(36)29(34)21-30(35)33(22-25-13-16-26-11-7-8-12-27(26)20-25)28-17-14-24(15-18-28)19-23-9-5-4-6-10-23/h4-18,20H,19,21-22H2,1-3H3
InChIKey
LSTGCTUMGUQCGJ-UHFFFAOYSA-N
Compound name
tert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.2253 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.23258 223.8
[M+Na]+ 516.21452 225.4
[M-H]- 492.21802 233.7
[M+NH4]+ 511.25912 230.4
[M+K]+ 532.18846 221.7
[M+H-H2O]+ 476.22256 212.1
[M+HCOO]- 538.22350 240.6
[M+CH3COO]- 552.23915 246.2
[M+Na-2H]- 514.19997 223.8
[M]+ 493.22475 226.7
[M]- 493.22585 226.7
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.