CID 15956671

[(2r,3s,5r)-2-(acetamidomethyl)-5-(5-iodo-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl] acetate

Structural Information

Molecular Formula
C13H16IN3O6
SMILES
CC(=O)NC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)OC(=O)C
InChI
InChI=1S/C13H16IN3O6/c1-6(18)15-4-10-9(22-7(2)19)3-11(23-10)17-5-8(14)12(20)16-13(17)21/h5,9-11H,3-4H2,1-2H3,(H,15,18)(H,16,20,21)/t9-,10+,11+/m0/s1
InChIKey
BYACHMVAXKWWGR-HBNTYKKESA-N
Compound name
[(2R,3S,5R)-2-(acetamidomethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.0084 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.01568 182.3
[M+Na]+ 459.99762 182.9
[M-H]- 436.00112 179.5
[M+NH4]+ 455.04222 188.6
[M+K]+ 475.97156 187.3
[M+H-H2O]+ 420.00566 170.9
[M+HCOO]- 482.00660 195.5
[M+CH3COO]- 496.02225 214.3
[M+Na-2H]- 457.98307 169.6
[M]+ 437.00785 181.6
[M]- 437.00895 181.6
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.