CID 464603

3'-o-n-propylthymidine

Structural Information

Molecular Formula
C13H20N2O5
SMILES
CCCO[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)C
InChI
InChI=1S/C13H20N2O5/c1-3-4-19-9-5-11(20-10(9)7-16)15-6-8(2)12(17)14-13(15)18/h6,9-11,16H,3-5,7H2,1-2H3,(H,14,17,18)/t9-,10+,11+/m0/s1
InChIKey
SQNPHQBGNXJTBZ-HBNTYKKESA-N
Compound name
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-propoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.1372 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14448 163.0
[M+Na]+ 307.12642 171.7
[M-H]- 283.12992 165.6
[M+NH4]+ 302.17102 175.7
[M+K]+ 323.10036 169.1
[M+H-H2O]+ 267.13446 155.5
[M+HCOO]- 329.13540 180.2
[M+CH3COO]- 343.15105 195.4
[M+Na-2H]- 305.11187 163.4
[M]+ 284.13665 165.3
[M]- 284.13775 165.3
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.