CID 505604

Methyl 4-[2-naphthylmethyl(2-pyridyl)amino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C21H18N2O4
SMILES
COC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC=CC=N3
InChI
InChI=1S/C21H18N2O4/c1-27-21(26)18(24)13-20(25)23(19-8-4-5-11-22-19)14-15-9-10-16-6-2-3-7-17(16)12-15/h2-12H,13-14H2,1H3
InChIKey
RXOAEVFMMOJBOA-UHFFFAOYSA-N
Compound name
methyl 4-[naphthalen-2-ylmethyl(pyridin-2-yl)amino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.12665 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13393 184.5
[M+Na]+ 385.11587 188.9
[M-H]- 361.11937 191.2
[M+NH4]+ 380.16047 195.7
[M+K]+ 401.08981 186.4
[M+H-H2O]+ 345.12391 174.2
[M+HCOO]- 407.12485 204.6
[M+CH3COO]- 421.14050 219.8
[M+Na-2H]- 383.10132 187.9
[M]+ 362.12610 187.5
[M]- 362.12720 187.5
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.