CID 481521

Chembl2368076

Structural Information

Molecular Formula
C11H11IN2O5
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O)CO
InChI
InChI=1S/C11H11IN2O5/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18/h1,4,7-8,15-16H,3,5H2,(H,13,17,18)/t7-,8+,11+/m0/s1
InChIKey
MTEFHMSUCAQLCL-VAOFZXAKSA-N
Compound name
1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

377.97128 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.97856 163.0
[M+Na]+ 400.96050 168.2
[M-H]- 376.96400 156.6
[M+NH4]+ 396.00510 171.2
[M+K]+ 416.93444 168.7
[M+H-H2O]+ 360.96854 147.7
[M+HCOO]- 422.96948 169.8
[M+CH3COO]- 436.98513 202.6
[M+Na-2H]- 398.94595 153.6
[M]+ 377.97073 154.9
[M]- 377.97183 154.9
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