CID 504917

4-[2-naphthylmethyl(o-tolylmethyl)amino]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C23H21NO4
SMILES
CC1=CC=CC=C1CN(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C23H21NO4/c1-16-6-2-3-9-20(16)15-24(22(26)13-21(25)23(27)28)14-17-10-11-18-7-4-5-8-19(18)12-17/h2-12H,13-15H2,1H3,(H,27,28)
InChIKey
OLTNXGVVBRUPMC-UHFFFAOYSA-N
Compound name
4-[(2-methylphenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.14706 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.15434 189.5
[M+Na]+ 398.13628 193.4
[M-H]- 374.13978 196.1
[M+NH4]+ 393.18088 201.0
[M+K]+ 414.11022 190.0
[M+H-H2O]+ 358.14432 180.2
[M+HCOO]- 420.14526 208.6
[M+CH3COO]- 434.16091 222.7
[M+Na-2H]- 396.12173 190.3
[M]+ 375.14651 191.3
[M]- 375.14761 191.3
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.