CID 474674

2,2-dimethyl-thiopropionic acid s-(2-{[5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-2,5-dihydro-furan-2-ylmethoxy]-phenoxy-phosphoryloxy}-ethyl) ester

Structural Information

Molecular Formula
C23H29N2O8PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(OCCSC(=O)C(C)(C)C)OC3=CC=CC=C3
InChI
InChI=1S/C23H29N2O8PS/c1-16-14-25(22(28)24-20(16)26)19-11-10-18(32-19)15-31-34(29,33-17-8-6-5-7-9-17)30-12-13-35-21(27)23(2,3)4/h5-11,14,18-19H,12-13,15H2,1-4H3,(H,24,26,28)/t18-,19+,34?/m0/s1
InChIKey
YRRMHBBENBOJKC-ULPKJZBBSA-N
Compound name
S-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

524.13824 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.14552 219.7
[M+Na]+ 547.12746 223.9
[M-H]- 523.13096 225.2
[M+NH4]+ 542.17206 223.0
[M+K]+ 563.10140 222.7
[M+H-H2O]+ 507.13550 208.3
[M+HCOO]- 569.13644 235.2
[M+CH3COO]- 583.15209 237.6
[M+Na-2H]- 545.11291 217.2
[M]+ 524.13769 228.6
[M]- 524.13879 228.6
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.