CID 504912

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

Structural Information

Molecular Formula
C28H23NO5
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)N(CC3=CC4=CC=CC=C4C=C3)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C28H23NO5/c30-26(28(32)33)17-27(31)29(18-21-13-14-22-9-4-5-10-23(22)15-21)24-11-6-12-25(16-24)34-19-20-7-2-1-3-8-20/h1-16H,17-19H2,(H,32,33)
InChIKey
FMNUOGAVSGVEHE-UHFFFAOYSA-N
Compound name
4-[N-(naphthalen-2-ylmethyl)-3-phenylmethoxyanilino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.15762 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.16490 208.8
[M+Na]+ 476.14684 211.1
[M-H]- 452.15034 217.8
[M+NH4]+ 471.19144 216.0
[M+K]+ 492.12078 207.4
[M+H-H2O]+ 436.15488 197.3
[M+HCOO]- 498.15582 227.3
[M+CH3COO]- 512.17147 235.6
[M+Na-2H]- 474.13229 209.6
[M]+ 453.15707 210.6
[M]- 453.15817 210.6
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.