CID 15959224

4'-propylthymidine

Structural Information

Molecular Formula
C13H20N2O5
SMILES
CCC[C@]1([C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O)CO
InChI
InChI=1S/C13H20N2O5/c1-3-4-13(7-16)9(17)5-10(20-13)15-6-8(2)11(18)14-12(15)19/h6,9-10,16-17H,3-5,7H2,1-2H3,(H,14,18,19)/t9-,10+,13+/m0/s1
InChIKey
RCFBHOVAAZYFAA-OPQQBVKSSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
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 161.8
[M+Na]+ 307.12642 171.0
[M-H]- 283.12992 163.5
[M+NH4]+ 302.17102 175.9
[M+K]+ 323.10036 168.0
[M+H-H2O]+ 267.13446 155.6
[M+HCOO]- 329.13540 177.6
[M+CH3COO]- 343.15105 192.7
[M+Na-2H]- 305.11187 163.4
[M]+ 284.13665 162.8
[M]- 284.13775 162.8
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

patents stripe