CID 5272682

6-decyl-3-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C28H38N2O6
SMILES
CCCCCCCCCCC1=C(C2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C28H38N2O6/c1-3-4-5-6-7-8-9-10-11-23-26(19-12-14-20(34-2)15-13-19)21-17-30(28(33)29-27(21)36-23)25-16-22(32)24(18-31)35-25/h12-15,17,22,24-25,31-32H,3-11,16,18H2,1-2H3/t22-,24+,25+/m0/s1
InChIKey
QMKUBHXHDMWLDT-ICDZXHCJSA-N
Compound name
6-decyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-methoxyphenyl)furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.27298 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.28026 224.4
[M+Na]+ 521.26220 230.6
[M-H]- 497.26570 231.5
[M+NH4]+ 516.30680 229.5
[M+K]+ 537.23614 226.8
[M+H-H2O]+ 481.27024 215.4
[M+HCOO]- 543.27118 238.5
[M+CH3COO]- 557.28683 238.7
[M+Na-2H]- 519.24765 219.3
[M]+ 498.27243 233.5
[M]- 498.27353 233.5
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.