CID 5279540

[(2r,3r,4r,5r)-4-acetoxy-5-[5-[(e)-1,2-dibromovinyl]-2,4-dioxo-pyrimidin-1-yl]-2-(hydroxymethyl)tetrahydrofuran-3-yl] acetate

Structural Information

Molecular Formula
C15H16Br2N2O8
SMILES
CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(=O)C)N2C=C(C(=O)NC2=O)/C(=C\Br)/Br)CO
InChI
InChI=1S/C15H16Br2N2O8/c1-6(21)25-11-10(5-20)27-14(12(11)26-7(2)22)19-4-8(9(17)3-16)13(23)18-15(19)24/h3-4,10-12,14,20H,5H2,1-2H3,(H,18,23,24)/b9-3+/t10-,11-,12-,14-/m1/s1
InChIKey
DWJABCPHLRUFPM-MUPMIOLBSA-N
Compound name
[(2R,3R,4R,5R)-4-acetyloxy-5-[5-[(E)-1,2-dibromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

509.92734 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.93462 176.7
[M+Na]+ 532.91656 185.0
[M-H]- 508.92006 182.2
[M+NH4]+ 527.96116 185.9
[M+K]+ 548.89050 171.4
[M+H-H2O]+ 492.92460 182.8
[M+HCOO]- 554.92554 185.3
[M+CH3COO]- 568.94119 227.9
[M+Na-2H]- 530.90201 175.6
[M]+ 509.92679 212.6
[M]- 509.92789 212.6
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.