CID 453776

[(2s,3s,5r)-3-(1,3-dioxoisoindolin-2-yl)-5-[5-(methoxymethyl)-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl acetate

Structural Information

Molecular Formula
C21H21N3O8
SMILES
CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)COC)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C21H21N3O8/c1-11(25)31-10-16-15(24-19(27)13-5-3-4-6-14(13)20(24)28)7-17(32-16)23-8-12(9-30-2)18(26)22-21(23)29/h3-6,8,15-17H,7,9-10H2,1-2H3,(H,22,26,29)/t15-,16+,17+/m0/s1
InChIKey
GZRVYALHNRMVOS-GVDBMIGSSA-N
Compound name
[(2S,3S,5R)-3-(1,3-dioxoisoindol-2-yl)-5-[5-(methoxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.13287 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.14015 198.7
[M+Na]+ 466.12209 207.3
[M-H]- 442.12559 206.4
[M+NH4]+ 461.16669 206.2
[M+K]+ 482.09603 204.7
[M+H-H2O]+ 426.13013 190.5
[M+HCOO]- 488.13107 213.5
[M+CH3COO]- 502.14672 228.2
[M+Na-2H]- 464.10754 194.3
[M]+ 443.13232 204.4
[M]- 443.13342 204.4
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.