CID 456258

4'-c-ethylthymidine

Structural Information

Molecular Formula
C12H18N2O5
SMILES
CC[C@]1([C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O)CO
InChI
InChI=1S/C12H18N2O5/c1-3-12(6-15)8(16)4-9(19-12)14-5-7(2)10(17)13-11(14)18/h5,8-9,15-16H,3-4,6H2,1-2H3,(H,13,17,18)/t8-,9+,12+/m0/s1
InChIKey
GFOSJQRYHOXVHJ-YGOYTEALSA-N
Compound name
1-[(2R,4S,5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

270.12158 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.12886 157.4
[M+Na]+ 293.11080 167.1
[M-H]- 269.11430 159.2
[M+NH4]+ 288.15540 172.1
[M+K]+ 309.08474 164.2
[M+H-H2O]+ 253.11884 151.4
[M+HCOO]- 315.11978 173.5
[M+CH3COO]- 329.13543 189.7
[M+Na-2H]- 291.09625 159.4
[M]+ 270.12103 158.0
[M]- 270.12213 158.0
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.