CID 11135652

[(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] 2-methylpropanoate

Structural Information

Molecular Formula
C23H26BrN2O9P
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(=O)C(C)C
InChI
InChI=1S/C23H26BrN2O9P/c1-13(2)22(28)34-17-9-19(26-10-15(7-8-24)21(27)25-23(26)29)33-18(17)12-32-36(30)31-11-16-6-4-5-14(3)20(16)35-36/h4-8,10,13,17-19H,9,11-12H2,1-3H3,(H,25,27,29)/b8-7+/t17-,18+,19+,36?/m0/s1
InChIKey
GJNCNHQIHOPORX-SRKHCRJWSA-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] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

584.0559 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.06318 230.2
[M+Na]+ 607.04512 237.7
[M-H]- 583.04862 239.5
[M+NH4]+ 602.08972 234.9
[M+K]+ 623.01906 231.8
[M+H-H2O]+ 567.05316 225.4
[M+HCOO]- 629.05410 242.8
[M+CH3COO]- 643.06975 246.3
[M+Na-2H]- 605.03057 225.5
[M]+ 584.05535 253.6
[M]- 584.05645 253.6
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.