CID 493489

Cf2011

Structural Information

Molecular Formula
C17H24N2O4S
SMILES
CCCCCCC1=CC2=CN(C(=O)N=C2S1)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI
InChI=1S/C17H24N2O4S/c1-2-3-4-5-6-12-7-11-9-19(17(22)18-16(11)24-12)15-8-13(21)14(10-20)23-15/h7,9,13-15,20-21H,2-6,8,10H2,1H3/t13-,14+,15+/m0/s1
InChIKey
LOURILQHJUWLGR-RRFJBIMHSA-N
Compound name
6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

352.1457 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.15298 181.7
[M+Na]+ 375.13492 191.1
[M-H]- 351.13842 185.8
[M+NH4]+ 370.17952 195.6
[M+K]+ 391.10886 186.9
[M+H-H2O]+ 335.14296 175.9
[M+HCOO]- 397.14390 194.8
[M+CH3COO]- 411.15955 206.7
[M+Na-2H]- 373.12037 178.8
[M]+ 352.14515 188.4
[M]- 352.14625 188.4
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