CID 6478559

Butanoic acid, 4-[[(2e)-3-(2,4-difluorophenyl)-2-propenyl](2-naphthalenylmethyl)amino]-2,4-dioxo-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C28H27F2NO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(C/C=C/C1=C(C=C(C=C1)F)F)CC2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C28H27F2NO4/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/h4-13,15-16H,14,17-18H2,1-3H3/b9-6+
InChIKey
NDVXXKPALYJBBC-RMKNXTFCSA-N
Compound name
tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.19083 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.19811 217.4
[M+Na]+ 502.18005 221.5
[M-H]- 478.18355 222.4
[M+NH4]+ 497.22465 225.7
[M+K]+ 518.15399 217.1
[M+H-H2O]+ 462.18809 205.8
[M+HCOO]- 524.18903 232.8
[M+CH3COO]- 538.20468 243.6
[M+Na-2H]- 500.16550 215.2
[M]+ 479.19028 219.6
[M]- 479.19138 219.6
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.