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

literature stripe

Patent stripe

patents stripe