CID 16729176

3-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6-octyl-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C18H28N2O5
SMILES
CCCCCCCCC1=CC2=CN(C(=O)N=C2O1)COC(CO)CO
InChI
InChI=1S/C18H28N2O5/c1-2-3-4-5-6-7-8-15-9-14-10-20(13-24-16(11-21)12-22)18(23)19-17(14)25-15/h9-10,16,21-22H,2-8,11-13H2,1H3
InChIKey
DHEGKYBDOQZENQ-UHFFFAOYSA-N
Compound name
3-(1,3-dihydroxypropan-2-yloxymethyl)-6-octylfuro[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.19983 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20711 184.7
[M+Na]+ 375.18905 191.7
[M-H]- 351.19255 184.3
[M+NH4]+ 370.23365 195.5
[M+K]+ 391.16299 188.6
[M+H-H2O]+ 335.19709 176.4
[M+HCOO]- 397.19803 201.8
[M+CH3COO]- 411.21368 209.7
[M+Na-2H]- 373.17450 186.3
[M]+ 352.19928 193.6
[M]- 352.20038 193.6
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.