CID 6479525

[(2r,3s,4s,5r)-5-[5-[(e)-2-bromovinyl]-2,4-dioxo-pyrimidin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

Structural Information

Molecular Formula
C11H14BrN2O9P
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)/C=C/Br
InChI
InChI=1S/C11H14BrN2O9P/c12-2-1-5-3-14(11(18)13-9(5)17)10-8(16)7(15)6(23-10)4-22-24(19,20)21/h1-3,6-8,10,15-16H,4H2,(H,13,17,18)(H2,19,20,21)/b2-1+/t6-,7-,8+,10-/m1/s1
InChIKey
WDXIBCLGJQTHAL-HQNLTJAPSA-N
Compound name
[(2R,3S,4S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

427.96204 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.96932 186.7
[M+Na]+ 450.95126 195.9
[M-H]- 426.95476 187.2
[M+NH4]+ 445.99586 195.2
[M+K]+ 466.92520 185.5
[M+H-H2O]+ 410.95930 183.0
[M+HCOO]- 472.96024 201.3
[M+CH3COO]- 486.97589 208.4
[M+Na-2H]- 448.93671 185.5
[M]+ 427.96149 205.1
[M]- 427.96259 205.1
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.