CID 16074513

Chembl229047

Structural Information

Molecular Formula
C22H20N2O5
SMILES
CCC1=C(N(C(=O)NC1=O)C/C=C/C(=O)OC)C(=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C22H20N2O5/c1-3-15-19(20(26)17-11-6-9-14-8-4-5-10-16(14)17)24(22(28)23-21(15)27)13-7-12-18(25)29-2/h4-12H,3,13H2,1-2H3,(H,23,27,28)/b12-7+
InChIKey
CJCWLRONCCJTSX-KPKJPENVSA-N
Compound name
methyl (E)-4-[5-ethyl-6-(naphthalene-1-carbonyl)-2,4-dioxopyrimidin-1-yl]but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

392.1372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14448 191.9
[M+Na]+ 415.12642 200.4
[M-H]- 391.12992 195.8
[M+NH4]+ 410.17102 200.6
[M+K]+ 431.10036 194.4
[M+H-H2O]+ 375.13446 181.7
[M+HCOO]- 437.13540 208.6
[M+CH3COO]- 451.15105 220.1
[M+Na-2H]- 413.11187 192.8
[M]+ 392.13665 195.6
[M]- 392.13775 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.