CID 512189

[(1r,2r,3r,5r)-5-[5-(2-bromovinyl)-2,4-dioxo-pyrimidin-1-yl]-2-hydroxy-3-(hydroxymethyl)cyclopentyl] 2-methoxyacetate

Structural Information

Molecular Formula
C15H19BrN2O7
SMILES
COCC(=O)O[C@@H]1[C@@H](C[C@@H]([C@H]1O)CO)N2C=C(C(=O)NC2=O)C=CBr
InChI
InChI=1S/C15H19BrN2O7/c1-24-7-11(20)25-13-10(4-9(6-19)12(13)21)18-5-8(2-3-16)14(22)17-15(18)23/h2-3,5,9-10,12-13,19,21H,4,6-7H2,1H3,(H,17,22,23)/t9-,10-,12-,13-/m1/s1
InChIKey
LNAWFIXXLKJKGF-FPQZTECRSA-N
Compound name
[(1R,2R,3R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-2-hydroxy-3-(hydroxymethyl)cyclopentyl] 2-methoxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.03757 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.04485 180.8
[M+Na]+ 441.02679 190.9
[M-H]- 417.03029 184.0
[M+NH4]+ 436.07139 192.4
[M+K]+ 457.00073 178.8
[M+H-H2O]+ 401.03483 179.0
[M+HCOO]- 463.03577 194.3
[M+CH3COO]- 477.05142 211.6
[M+Na-2H]- 439.01224 179.3
[M]+ 418.03702 200.6
[M]- 418.03812 200.6
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.