CID 453631

4'-c-hydroxymethylthymidine

Structural Information

Molecular Formula
C11H16N2O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H](C(O2)(CO)CO)O
InChI
InChI=1S/C11H16N2O6/c1-6-3-13(10(18)12-9(6)17)8-2-7(16)11(4-14,5-15)19-8/h3,7-8,14-16H,2,4-5H2,1H3,(H,12,17,18)/t7-,8+/m0/s1
InChIKey
ADFROXGIZKNJBH-JGVFFNPUSA-N
Compound name
1-[(2R,4S)-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

49
Patents

272.10083 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.10811 156.3
[M+Na]+ 295.09005 165.7
[M-H]- 271.09355 157.0
[M+NH4]+ 290.13465 170.1
[M+K]+ 311.06399 162.9
[M+H-H2O]+ 255.09809 150.5
[M+HCOO]- 317.09903 171.4
[M+CH3COO]- 331.11468 187.0
[M+Na-2H]- 293.07550 158.6
[M]+ 272.10028 156.3
[M]- 272.10138 156.3
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