CID 6476768

[(2r,3r,4r,5r)-2-[5-[(e)-2-bromovinyl]-2,4-dioxo-pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] decanoate

Structural Information

Molecular Formula
C21H31BrN2O7
SMILES
CCCCCCCCCC(=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/C21H31BrN2O7/c1-2-3-4-5-6-7-8-9-16(26)31-18-17(27)15(13-25)30-20(18)24-12-14(10-11-22)19(28)23-21(24)29/h10-12,15,17-18,20,25,27H,2-9,13H2,1H3,(H,23,28,29)/b11-10+/t15-,17-,18-,20-/m1/s1
InChIKey
UJLLAVMKZANACG-ZCLWJXPJSA-N
Compound name
[(2R,3R,4R,5R)-2-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.13147 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.13875 208.6
[M+Na]+ 525.12069 216.1
[M-H]- 501.12419 211.3
[M+NH4]+ 520.16529 215.7
[M+K]+ 541.09463 203.6
[M+H-H2O]+ 485.12873 205.7
[M+HCOO]- 547.12967 219.2
[M+CH3COO]- 561.14532 228.3
[M+Na-2H]- 523.10614 204.6
[M]+ 502.13092 230.8
[M]- 502.13202 230.8
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.