CID 16072079

Chembl241850

Structural Information

Molecular Formula
C18H28N2O5
SMILES
CCCCCCCCC#CC1=CN(C(=O)NC1=O)COC(CO)CO
InChI
InChI=1S/C18H28N2O5/c1-2-3-4-5-6-7-8-9-10-15-11-20(18(24)19-17(15)23)14-25-16(12-21)13-22/h11,16,21-22H,2-8,12-14H2,1H3,(H,19,23,24)
InChIKey
DNAYLBZSZDEEFT-UHFFFAOYSA-N
Compound name
5-dec-1-ynyl-1-(1,3-dihydroxypropan-2-yloxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.19983 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20711 179.4
[M+Na]+ 375.18905 186.1
[M-H]- 351.19255 174.2
[M+NH4]+ 370.23365 186.6
[M+K]+ 391.16299 181.1
[M+H-H2O]+ 335.19709 165.0
[M+HCOO]- 397.19803 189.1
[M+CH3COO]- 411.21368 212.0
[M+Na-2H]- 373.17450 177.8
[M]+ 352.19928 177.2
[M]- 352.20038 177.2
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.