CID 451449

Acyclo-thymidine

Structural Information

Molecular Formula
C12H16N2O7
SMILES
CC1=CN(C(=O)NC1=O)C(CC(=O)OC)OCC(=O)OC
InChI
InChI=1S/C12H16N2O7/c1-7-5-14(12(18)13-11(7)17)8(4-9(15)19-2)21-6-10(16)20-3/h5,8H,4,6H2,1-3H3,(H,13,17,18)
InChIKey
RGBRNRQBZCLJPJ-UHFFFAOYSA-N
Compound name
methyl 3-(2-methoxy-2-oxoethoxy)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.09576 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10304 160.1
[M+Na]+ 323.08498 168.3
[M-H]- 299.08848 160.3
[M+NH4]+ 318.12958 171.9
[M+K]+ 339.05892 167.8
[M+H-H2O]+ 283.09302 152.4
[M+HCOO]- 345.09396 178.9
[M+CH3COO]- 359.10961 199.9
[M+Na-2H]- 321.07043 161.3
[M]+ 300.09521 166.7
[M]- 300.09631 166.7
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.