CID 3007807

3-[(2r,5s)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-octyl-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C19H28N2O4
SMILES
CCCCCCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3CC[C@H](O3)CO
InChI
InChI=1S/C19H28N2O4/c1-2-3-4-5-6-7-8-15-11-14-12-21(19(23)20-18(14)25-15)17-10-9-16(13-22)24-17/h11-12,16-17,22H,2-10,13H2,1H3/t16-,17+/m0/s1
InChIKey
HQIGJSWXVNLVAT-DLBZAZTESA-N
Compound name
3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.2049 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.21218 184.2
[M+Na]+ 371.19412 191.9
[M-H]- 347.19762 189.2
[M+NH4]+ 366.23872 196.4
[M+K]+ 387.16806 189.3
[M+H-H2O]+ 331.20216 176.7
[M+HCOO]- 393.20310 201.6
[M+CH3COO]- 407.21875 210.3
[M+Na-2H]- 369.17957 184.0
[M]+ 348.20435 190.8
[M]- 348.20545 190.8
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.