CID 513509

1-(3,4-dihydroxy-5-methoxy-tetrahydro-furan-2-ylmethyl)-2-methylsulfanyl-6-propyl-1h-pyrimidin-4-one

Structural Information

Molecular Formula
C14H22N2O5S
SMILES
CCCC1=CC(=O)N=C(N1CC2C(C(C(O2)OC)O)O)SC
InChI
InChI=1S/C14H22N2O5S/c1-4-5-8-6-10(17)15-14(22-3)16(8)7-9-11(18)12(19)13(20-2)21-9/h6,9,11-13,18-19H,4-5,7H2,1-3H3
InChIKey
LEWSEUADQPNWIA-UHFFFAOYSA-N
Compound name
1-[(3,4-dihydroxy-5-methoxyoxolan-2-yl)methyl]-2-methylsulfanyl-6-propylpyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.12494 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.13222 174.8
[M+Na]+ 353.11416 183.6
[M-H]- 329.11766 177.7
[M+NH4]+ 348.15876 186.6
[M+K]+ 369.08810 180.6
[M+H-H2O]+ 313.12220 168.0
[M+HCOO]- 375.12314 186.7
[M+CH3COO]- 389.13879 203.9
[M+Na-2H]- 351.09961 171.6
[M]+ 330.12439 180.9
[M]- 330.12549 180.9
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.