CID 5274166

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

Structural Information

Molecular Formula
C28H26N4O6S
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=NC=CS4)OC(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C28H26N4O6S/c1-16-3-7-18(8-4-16)26(33)36-15-22-21(38-27(34)19-9-5-17(2)6-10-19)13-23(37-22)32-14-20(24(29)31-28(32)35)25-30-11-12-39-25/h3-12,14,21-23H,13,15H2,1-2H3,(H2,29,31,35)/t21-,22+,23-/m0/s1
InChIKey
FHDXSUYPFAUKFY-ZRBLBEILSA-N
Compound name
[(2R,3S,5S)-5-[4-amino-2-oxo-5-(1,3-thiazol-2-yl)pyrimidin-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

546.1573 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.16458 228.7
[M+Na]+ 569.14652 235.1
[M-H]- 545.15002 242.5
[M+NH4]+ 564.19112 231.1
[M+K]+ 585.12046 231.4
[M+H-H2O]+ 529.15456 218.7
[M+HCOO]- 591.15550 241.5
[M+CH3COO]- 605.17115 235.8
[M+Na-2H]- 567.13197 221.2
[M]+ 546.15675 234.2
[M]- 546.15785 234.2
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.