CID 15954531

5-[(e)-2-bromovinyl]-1-[(2r,4s,5r)-4-methoxy-5-[(8-methyl-2-oxo-4h-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxymethyl]tetrahydrofuran-2-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C20H22BrN2O8P
SMILES
CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)/C=C/Br)OC
InChI
InChI=1S/C20H22BrN2O8P/c1-12-4-3-5-14-10-28-32(26,31-18(12)14)29-11-16-15(27-2)8-17(30-16)23-9-13(6-7-21)19(24)22-20(23)25/h3-7,9,15-17H,8,10-11H2,1-2H3,(H,22,24,25)/b7-6+/t15-,16+,17+,32?/m0/s1
InChIKey
RWTOAHUDQIAVMJ-DCVBPICBSA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-methoxy-5-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

528.0297 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.03698 217.8
[M+Na]+ 551.01892 227.4
[M-H]- 527.02242 227.5
[M+NH4]+ 546.06352 225.1
[M+K]+ 566.99286 220.5
[M+H-H2O]+ 511.02696 213.0
[M+HCOO]- 573.02790 232.9
[M+CH3COO]- 587.04355 235.3
[M+Na-2H]- 549.00437 215.8
[M]+ 528.02915 240.9
[M]- 528.03025 240.9
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.