CID 501414

Chembl153872

Structural Information

Molecular Formula
C20H26N2O3
SMILES
CC(C)C1=C(N(C(=O)NC1=O)COCC=C(C)C)CC2=CC=CC=C2
InChI
InChI=1S/C20H26N2O3/c1-14(2)10-11-25-13-22-17(12-16-8-6-5-7-9-16)18(15(3)4)19(23)21-20(22)24/h5-10,15H,11-13H2,1-4H3,(H,21,23,24)
InChIKey
ALYIOVCEXZMVCI-UHFFFAOYSA-N
Compound name
6-benzyl-1-(3-methylbut-2-enoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

342.19434 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.20162 182.7
[M+Na]+ 365.18356 190.1
[M-H]- 341.18706 185.4
[M+NH4]+ 360.22816 193.0
[M+K]+ 381.15750 184.5
[M+H-H2O]+ 325.19160 173.3
[M+HCOO]- 387.19254 200.0
[M+CH3COO]- 401.20819 212.5
[M+Na-2H]- 363.16901 182.0
[M]+ 342.19379 185.5
[M]- 342.19489 185.5
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

patents stripe