CID 505551

Tert-butyl 4-[(3-nitrophenyl)(3-phenylpropyl)amino]-2,4-dioxobutanoate

Structural Information

Molecular Formula
C23H26N2O6
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CCCC1=CC=CC=C1)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C23H26N2O6/c1-23(2,3)31-22(28)20(26)16-21(27)24(14-8-11-17-9-5-4-6-10-17)18-12-7-13-19(15-18)25(29)30/h4-7,9-10,12-13,15H,8,11,14,16H2,1-3H3
InChIKey
FLCHOKWHAIKARX-UHFFFAOYSA-N
Compound name
tert-butyl 4-[3-nitro-N-(3-phenylpropyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.17908 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.18636 201.8
[M+Na]+ 449.16830 202.8
[M-H]- 425.17180 208.5
[M+NH4]+ 444.21290 210.0
[M+K]+ 465.14224 197.8
[M+H-H2O]+ 409.17634 196.9
[M+HCOO]- 471.17728 222.3
[M+CH3COO]- 485.19293 225.4
[M+Na-2H]- 447.15375 203.8
[M]+ 426.17853 204.2
[M]- 426.17963 204.2
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.