CID 453779

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

Structural Information

Molecular Formula
C26H31N3O9
SMILES
CCCCOCCOCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C26H31N3O9/c1-3-4-9-35-10-11-36-14-17-13-28(26(34)27-23(17)31)22-12-20(21(38-22)15-37-16(2)30)29-24(32)18-7-5-6-8-19(18)25(29)33/h5-8,13,20-22H,3-4,9-12,14-15H2,1-2H3,(H,27,31,34)/t20-,21+,22+/m0/s1
InChIKey
JKPHBPOYBCJQIV-BHDDXSALSA-N
Compound name
[(2S,3S,5R)-5-[5-(2-butoxyethoxymethyl)-2,4-dioxopyrimidin-1-yl]-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

529.20605 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.21333 221.4
[M+Na]+ 552.19527 227.0
[M-H]- 528.19877 228.0
[M+NH4]+ 547.23987 225.0
[M+K]+ 568.16921 224.6
[M+H-H2O]+ 512.20331 212.1
[M+HCOO]- 574.20425 234.5
[M+CH3COO]- 588.21990 244.6
[M+Na-2H]- 550.18072 215.0
[M]+ 529.20550 229.8
[M]- 529.20660 229.8
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.