CID 505584

Tert-butyl 4-[3-(2,4-difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C28H29F2NO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CCCC1=C(C=C(C=C1)F)F)CC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C28H29F2NO4/c1-28(2,3)35-27(34)25(32)17-26(33)31(14-6-9-21-12-13-23(29)16-24(21)30)18-19-10-11-20-7-4-5-8-22(20)15-19/h4-5,7-8,10-13,15-16H,6,9,14,17-18H2,1-3H3
InChIKey
KYKCIKXFRYAZBW-UHFFFAOYSA-N
Compound name
tert-butyl 4-[3-(2,4-difluorophenyl)propyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.20645 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.21373 218.7
[M+Na]+ 504.19567 222.4
[M-H]- 480.19917 223.6
[M+NH4]+ 499.24027 226.9
[M+K]+ 520.16961 218.6
[M+H-H2O]+ 464.20371 206.9
[M+HCOO]- 526.20465 233.8
[M+CH3COO]- 540.22030 245.0
[M+Na-2H]- 502.18112 216.4
[M]+ 481.20590 221.6
[M]- 481.20700 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.