CID 504952

4-[3-(dimethylcarbamoyl)-n-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C24H22N2O5
SMILES
CN(C)C(=O)C1=CC(=CC=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C24H22N2O5/c1-25(2)23(29)19-8-5-9-20(13-19)26(22(28)14-21(27)24(30)31)15-16-10-11-17-6-3-4-7-18(17)12-16/h3-13H,14-15H2,1-2H3,(H,30,31)
InChIKey
QPDULJZWDKLEGT-UHFFFAOYSA-N
Compound name
4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.15286 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.16014 198.3
[M+Na]+ 441.14208 200.8
[M-H]- 417.14558 206.2
[M+NH4]+ 436.18668 208.0
[M+K]+ 457.11602 199.8
[M+H-H2O]+ 401.15012 188.5
[M+HCOO]- 463.15106 218.0
[M+CH3COO]- 477.16671 235.8
[M+Na-2H]- 439.12753 197.7
[M]+ 418.15231 201.1
[M]- 418.15341 201.1
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.