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]+ 424.13548 199.5
[M+Na]+ 446.11742 204.4
[M-H]- 422.12092 203.6
[M+NH4]+ 441.16202 209.2
[M+K]+ 462.09136 199.3
[M+H-H2O]+ 406.12546 188.3
[M+HCOO]- 468.12640 216.4
[M+CH3COO]- 482.14205 230.7
[M+Na-2H]- 444.10287 197.9
[M]+ 423.12765 199.2
[M]- 423.12875 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.