CID 6481840

Chembl222030

Structural Information

Molecular Formula
C12H16IN3O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CNC(=O)CI)CO)O
InChI
InChI=1S/C12H16IN3O6/c13-2-9(19)14-3-6-4-16(12(21)15-11(6)20)10-1-7(18)8(5-17)22-10/h4,7-8,10,17-18H,1-3,5H2,(H,14,19)(H,15,20,21)/t7-,8+,10+/m0/s1
InChIKey
XEMWWXHHNUFOPH-QXFUBDJGSA-N
Compound name
N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]-2-iodoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

425.0084 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.01568 182.7
[M+Na]+ 447.99762 182.6
[M-H]- 424.00112 177.2
[M+NH4]+ 443.04222 188.0
[M+K]+ 463.97156 185.7
[M+H-H2O]+ 408.00566 171.2
[M+HCOO]- 470.00660 193.8
[M+CH3COO]- 484.02225 207.9
[M+Na-2H]- 445.98307 170.2
[M]+ 425.00785 179.4
[M]- 425.00895 179.4
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

No patent data available for this compound.