CID 462268

.alpha.5-(2-ethylamine)-amido-2',3'-dideoxy-3'-thiauridine

Structural Information

Molecular Formula
C11H16N4O5S
SMILES
C1[C@H](O[C@@H](S1)CO)N2C=C(C(=O)NC2=O)C(=O)NCCN
InChI
InChI=1S/C11H16N4O5S/c12-1-2-13-9(17)6-3-15(11(19)14-10(6)18)7-5-21-8(4-16)20-7/h3,7-8,16H,1-2,4-5,12H2,(H,13,17)(H,14,18,19)/t7-,8-/m0/s1
InChIKey
AGMDJBKWTOWILY-YUMQZZPRSA-N
Compound name
N-(2-aminoethyl)-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2,4-dioxopyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.08414 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09142 168.6
[M+Na]+ 339.07336 175.3
[M-H]- 315.07686 170.7
[M+NH4]+ 334.11796 179.1
[M+K]+ 355.04730 171.7
[M+H-H2O]+ 299.08140 161.0
[M+HCOO]- 361.08234 182.1
[M+CH3COO]- 375.09799 201.8
[M+Na-2H]- 337.05881 167.5
[M]+ 316.08359 168.2
[M]- 316.08469 168.2
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.