CID 504902

4-[(2-methoxybenzyl)(2-naphthylmethyl)amino]-2,4-dioxobutanoic acid

Structural Information

Molecular Formula
C23H21NO5
SMILES
COC1=CC=CC=C1CN(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C23H21NO5/c1-29-21-9-5-4-8-19(21)15-24(22(26)13-20(25)23(27)28)14-16-10-11-17-6-2-3-7-18(17)12-16/h2-12H,13-15H2,1H3,(H,27,28)
InChIKey
CPWJLNXYJQPQIS-UHFFFAOYSA-N
Compound name
4-[(2-methoxyphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.14197 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14925 192.2
[M+Na]+ 414.13119 195.9
[M-H]- 390.13469 198.8
[M+NH4]+ 409.17579 202.9
[M+K]+ 430.10513 193.3
[M+H-H2O]+ 374.13923 182.6
[M+HCOO]- 436.14017 211.5
[M+CH3COO]- 450.15582 224.8
[M+Na-2H]- 412.11664 193.2
[M]+ 391.14142 195.4
[M]- 391.14252 195.4
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.