CID 5274177

[(2r,3s,5s)-5-(4-amino-2-oxo-5-selenophen-2-yl-pyrimidin-1-yl)-3-(4-methylbenzoyl)oxy-tetrahydrofuran-2-yl]methyl 4-methylbenzoate

Structural Information

Molecular Formula
C29H27N3O6Se
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@H](O2)N3C=C(C(=NC3=O)N)C4=CC=C[Se]4)OC(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C29H27N3O6Se/c1-17-5-9-19(10-6-17)27(33)36-16-23-22(38-28(34)20-11-7-18(2)8-12-20)14-25(37-23)32-15-21(24-4-3-13-39-24)26(30)31-29(32)35/h3-13,15,22-23,25H,14,16H2,1-2H3,(H2,30,31,35)/t22-,23+,25-/m0/s1
InChIKey
NJXZRPPLMFWBBI-ARNLJNQMSA-N
Compound name
[(2R,3S,5S)-5-(4-amino-2-oxo-5-selenophen-2-ylpyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.1065 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.11378 236.8
[M+Na]+ 616.09572 241.1
[M-H]- 592.09922 250.8
[M+NH4]+ 611.14032 239.6
[M+K]+ 632.06966 237.7
[M+H-H2O]+ 576.10376 225.0
[M+HCOO]- 638.10470 253.5
[M+CH3COO]- 652.12035 249.9
[M+Na-2H]- 614.08117 228.3
[M]+ 593.10595 239.7
[M]- 593.10705 239.7
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.