CID 5278259

6-(4-hexylphenyl)-3-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,7a-dihydrothieno[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C23H30N2O4S
SMILES
CCCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)NC3S2)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI
InChI=1S/C23H30N2O4S/c1-2-3-4-5-6-15-7-9-16(10-8-15)20-11-17-13-25(23(28)24-22(17)30-20)21-12-18(27)19(14-26)29-21/h7-11,13,18-19,21-22,26-27H,2-6,12,14H2,1H3,(H,24,28)/t18-,19+,21+,22?/m0/s1
InChIKey
DPOSLJKCTZFNIR-RERQMSIWSA-N
Compound name
6-(4-hexylphenyl)-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

430.19263 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.19991 203.6
[M+Na]+ 453.18185 209.0
[M-H]- 429.18535 208.2
[M+NH4]+ 448.22645 213.0
[M+K]+ 469.15579 203.1
[M+H-H2O]+ 413.18989 197.0
[M+HCOO]- 475.19083 210.4
[M+CH3COO]- 489.20648 210.6
[M+Na-2H]- 451.16730 196.5
[M]+ 430.19208 204.5
[M]- 430.19318 204.5
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.