CID 6478063

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

Structural Information

Molecular Formula
C29H38BrN2O9P
SMILES
CCCCCCCCCC(=O)O[C@H]1C[C@@H](O[C@@H]1COP2(=O)OCC3=CC=CC(=C3O2)C)N4C=C(C(=O)NC4=O)/C=C/Br
InChI
InChI=1S/C29H38BrN2O9P/c1-3-4-5-6-7-8-9-13-26(33)40-23-16-25(32-17-21(14-15-30)28(34)31-29(32)35)39-24(23)19-38-42(36)37-18-22-12-10-11-20(2)27(22)41-42/h10-12,14-15,17,23-25H,3-9,13,16,18-19H2,1-2H3,(H,31,34,35)/b15-14+/t23-,24+,25+,42?/m0/s1
InChIKey
HQXKTNQJDGKOPJ-RRSKOXHLSA-N
Compound name
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

668.14984 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.15712 256.6
[M+Na]+ 691.13906 261.6
[M-H]- 667.14256 264.5
[M+NH4]+ 686.18366 257.9
[M+K]+ 707.11300 254.2
[M+H-H2O]+ 651.14710 250.3
[M+HCOO]- 713.14804 267.9
[M+CH3COO]- 727.16369 261.1
[M+Na-2H]- 689.12451 249.8
[M]+ 668.14929 281.8
[M]- 668.15039 281.8
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.