CID 5274189

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

Structural Information

Molecular Formula
C29H27N3O7
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=COC=C4)OC(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C29H27N3O7/c1-17-3-7-19(8-4-17)27(33)37-16-24-23(39-28(34)20-9-5-18(2)6-10-20)13-25(38-24)32-14-22(21-11-12-36-15-21)26(30)31-29(32)35/h3-12,14-15,23-25H,13,16H2,1-2H3,(H2,30,31,35)/t23-,24+,25-/m0/s1
InChIKey
JXNGMVHYLXQLCI-GVAUOCQISA-N
Compound name
[(2R,3S,5S)-5-[4-amino-5-(furan-3-yl)-2-oxopyrimidin-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

529.1849 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.19218 225.2
[M+Na]+ 552.17412 230.6
[M-H]- 528.17762 240.6
[M+NH4]+ 547.21872 227.3
[M+K]+ 568.14806 229.2
[M+H-H2O]+ 512.18216 214.6
[M+HCOO]- 574.18310 242.2
[M+CH3COO]- 588.19875 247.8
[M+Na-2H]- 550.15957 218.8
[M]+ 529.18435 229.9
[M]- 529.18545 229.9
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.