CID 513224

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

Structural Information

Molecular Formula
C23H27N2O10P
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)OC(=O)CCC(=O)C
InChI
InChI=1S/C23H27N2O10P/c1-13-5-4-6-16-11-31-36(30,35-21(13)16)32-12-18-17(34-20(27)8-7-15(3)26)9-19(33-18)25-10-14(2)22(28)24-23(25)29/h4-6,10,17-19H,7-9,11-12H2,1-3H3,(H,24,28,29)/t17-,18+,19+,36?/m0/s1
InChIKey
SXOYZJIVEJXDQK-FFHMXWIESA-N
Compound name
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] 4-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.1403 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.14758 216.8
[M+Na]+ 545.12952 222.3
[M-H]- 521.13302 224.4
[M+NH4]+ 540.17412 219.6
[M+K]+ 561.10346 224.5
[M+H-H2O]+ 505.13756 205.4
[M+HCOO]- 567.13850 232.1
[M+CH3COO]- 581.15415 243.8
[M+Na-2H]- 543.11497 212.3
[M]+ 522.13975 224.0
[M]- 522.14085 224.0
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.