CID 452680

3'-deoxy-3'-acetamido-thymidine

Structural Information

Molecular Formula
C12H17N3O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=O)C
InChI
InChI=1S/C12H17N3O5/c1-6-4-15(12(19)14-11(6)18)10-3-8(13-7(2)17)9(5-16)20-10/h4,8-10,16H,3,5H2,1-2H3,(H,13,17)(H,14,18,19)/t8-,9+,10+/m0/s1
InChIKey
OCWNRLPPKHGFCE-IVZWLZJFSA-N
Compound name
N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

283.11682 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12410 162.4
[M+Na]+ 306.10604 170.6
[M-H]- 282.10954 165.4
[M+NH4]+ 301.15064 174.7
[M+K]+ 322.07998 168.2
[M+H-H2O]+ 266.11408 154.9
[M+HCOO]- 328.11502 180.2
[M+CH3COO]- 342.13067 197.4
[M+Na-2H]- 304.09149 162.7
[M]+ 283.11627 162.2
[M]- 283.11737 162.2
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