CID 5274323

6-decyl-3-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3,7a-dihydro-1h-thieno[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C21H34N2O4S
SMILES
CCCCCCCCCCC1=CC2=CN(C(=O)NC2S1)[C@H]3C[C@@H]([C@H](O3)CO)O
InChI
InChI=1S/C21H34N2O4S/c1-2-3-4-5-6-7-8-9-10-16-11-15-13-23(21(26)22-20(15)28-16)19-12-17(25)18(14-24)27-19/h11,13,17-20,24-25H,2-10,12,14H2,1H3,(H,22,26)/t17-,18+,19+,20?/m0/s1
InChIKey
GBXQGAVZLRFNPJ-YMCMLYRJSA-N
Compound name
6-decyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7a-dihydrothieno[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.22394 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23122 200.8
[M+Na]+ 433.21316 204.8
[M-H]- 409.21666 201.4
[M+NH4]+ 428.25776 211.1
[M+K]+ 449.18710 199.6
[M+H-H2O]+ 393.22120 194.7
[M+HCOO]- 455.22214 206.7
[M+CH3COO]- 469.23779 217.2
[M+Na-2H]- 431.19861 193.4
[M]+ 410.22339 202.9
[M]- 410.22449 202.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.