CID 5278406

Furo[2,3-d]pyrimidin-2(3h)-one, 3-(2-deoxy-4-thio-b-d-erythro-pentofuranosyl)-6-octyl-

Structural Information

Molecular Formula
C19H28N2O4S
SMILES
CCCCCCCCC1=CC2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](S3)CO)O
InChI
InChI=1S/C19H28N2O4S/c1-2-3-4-5-6-7-8-14-9-13-11-21(19(24)20-18(13)25-14)17-10-15(23)16(12-22)26-17/h9,11,15-17,22-23H,2-8,10,12H2,1H3/t15-,16+,17+/m0/s1
InChIKey
WSQIJBZTOUVVTR-GVDBMIGSSA-N
Compound name
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.17697 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.18425 190.3
[M+Na]+ 403.16619 198.8
[M-H]- 379.16969 194.0
[M+NH4]+ 398.21079 203.0
[M+K]+ 419.14013 194.2
[M+H-H2O]+ 363.17423 184.1
[M+HCOO]- 425.17517 202.7
[M+CH3COO]- 439.19082 212.5
[M+Na-2H]- 401.15164 186.5
[M]+ 380.17642 197.7
[M]- 380.17752 197.7
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.