CID 6478532

4-[[(e)-3-(2,4-difluorophenyl)allyl]-(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C24H19F2NO4
SMILES
C1=CC=C2C=C(C=CC2=C1)CN(C/C=C/C3=C(C=C(C=C3)F)F)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C24H19F2NO4/c25-20-10-9-18(21(26)13-20)6-3-11-27(23(29)14-22(28)24(30)31)15-16-7-8-17-4-1-2-5-19(17)12-16/h1-10,12-13H,11,14-15H2,(H,30,31)/b6-3+
InChIKey
SQZJXOBMEHDXND-ZZXKWVIFSA-N
Compound name
4-[[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.1282 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.135476 199.5
[M+Na]+ 446.117418 204.4
[M-H]- 422.120924 203.6
[M+NH4]+ 441.162023 209.2
[M+K]+ 462.091358 199.3
[M+H-H2O]+ 406.125460 188.3
[M+HCOO]- 468.126401 216.4
[M+CH3COO]- 482.142051 230.7
[M+Na-2H]- 444.102866 197.9
[M]+ 423.12765142 199.2
[M]- 423.12874858 199.2
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.