CID 6476767

Chembl399413

Structural Information

Molecular Formula
C14H17BrN2O8
SMILES
COCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)CO)O
InChI
InChI=1S/C14H17BrN2O8/c1-23-6-9(19)25-11-10(20)8(5-18)24-13(11)17-4-7(2-3-15)12(21)16-14(17)22/h2-4,8,10-11,13,18,20H,5-6H2,1H3,(H,16,21,22)/b3-2+/t8-,10-,11+,13-/m1/s1
InChIKey
NNONZLUPBQRBKD-FSKYWUMTSA-N
Compound name
[(2R,3S,4R,5R)-2-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

420.0168 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.02408 179.4
[M+Na]+ 443.00602 189.6
[M-H]- 419.00952 183.3
[M+NH4]+ 438.05062 189.6
[M+K]+ 458.97996 179.2
[M+H-H2O]+ 403.01406 177.5
[M+HCOO]- 465.01500 192.4
[M+CH3COO]- 479.03065 211.5
[M+Na-2H]- 440.99147 179.0
[M]+ 420.01625 200.7
[M]- 420.01735 200.7
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.