CID 504950

4-[3-[benzyl(methyl)carbamoyl]-n-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C30H26N2O5
SMILES
CN(CC1=CC=CC=C1)C(=O)C2=CC(=CC=C2)N(CC3=CC4=CC=CC=C4C=C3)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C30H26N2O5/c1-31(19-21-8-3-2-4-9-21)29(35)25-12-7-13-26(17-25)32(28(34)18-27(33)30(36)37)20-22-14-15-23-10-5-6-11-24(23)16-22/h2-17H,18-20H2,1H3,(H,36,37)
InChIKey
RLJYIMITSZXZJA-UHFFFAOYSA-N
Compound name
4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.18417 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.19145 218.8
[M+Na]+ 517.17339 219.3
[M-H]- 493.17689 228.8
[M+NH4]+ 512.21799 224.4
[M+K]+ 533.14733 217.1
[M+H-H2O]+ 477.18143 207.0
[M+HCOO]- 539.18237 237.2
[M+CH3COO]- 553.19802 249.2
[M+Na-2H]- 515.15884 217.7
[M]+ 494.18362 220.6
[M]- 494.18472 220.6
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.