CID 504903

4-[[4-(dimethylcarbamoyl)phenyl]methyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C25H24N2O5
SMILES
CN(C)C(=O)C1=CC=C(C=C1)CN(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C25H24N2O5/c1-26(2)24(30)20-11-7-17(8-12-20)15-27(23(29)14-22(28)25(31)32)16-18-9-10-19-5-3-4-6-21(19)13-18/h3-13H,14-16H2,1-2H3,(H,31,32)
InChIKey
WWXATPCSLFFAQA-UHFFFAOYSA-N
Compound name
4-[[4-(dimethylcarbamoyl)phenyl]methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.16852 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.17580 202.9
[M+Na]+ 455.15774 204.9
[M-H]- 431.16124 210.5
[M+NH4]+ 450.20234 212.0
[M+K]+ 471.13168 203.7
[M+H-H2O]+ 415.16578 193.0
[M+HCOO]- 477.16672 222.2
[M+CH3COO]- 491.18237 238.7
[M+Na-2H]- 453.14319 201.8
[M]+ 432.16797 206.0
[M]- 432.16907 206.0
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.