CID 453775

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

Structural Information

Molecular Formula
C20H19N3O8
SMILES
CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)CO)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C20H19N3O8/c1-10(25)30-9-15-14(23-18(27)12-4-2-3-5-13(12)19(23)28)6-16(31-15)22-7-11(8-24)17(26)21-20(22)29/h2-5,7,14-16,24H,6,8-9H2,1H3,(H,21,26,29)/t14-,15+,16+/m0/s1
InChIKey
HQDOVFHFZZRHJY-ARFHVFGLSA-N
Compound name
[(2S,3S,5R)-3-(1,3-dioxoisoindol-2-yl)-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

429.11722 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.12450 195.0
[M+Na]+ 452.10644 203.6
[M-H]- 428.10994 201.6
[M+NH4]+ 447.15104 202.4
[M+K]+ 468.08038 200.5
[M+H-H2O]+ 412.11448 187.2
[M+HCOO]- 474.11542 208.7
[M+CH3COO]- 488.13107 223.4
[M+Na-2H]- 450.09189 190.7
[M]+ 429.11667 198.7
[M]- 429.11777 198.7
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.