CID 5272892

5-(4-acetylphenyl)-3-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-nonyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C28H38N2O6
SMILES
CCCCCCCCCC1=C(C2CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O)C4=CC=C(C=C4)C(=O)C
InChI
InChI=1S/C28H38N2O6/c1-3-4-5-6-7-8-9-10-23-26(20-13-11-19(12-14-20)18(2)32)21-16-30(28(34)29-27(21)36-23)25-15-22(33)24(17-31)35-25/h11-14,21-22,24-25,31,33H,3-10,15-17H2,1-2H3/t21?,22-,24+,25+/m0/s1
InChIKey
CZCVTQWTQSDPIN-KVFQWPPYSA-N
Compound name
5-(4-acetylphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nonyl-4,4a-dihydrofuro[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

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.28026 225.7
[M+Na]+ 521.26220 229.0
[M-H]- 497.26570 231.6
[M+NH4]+ 516.30680 230.3
[M+K]+ 537.23614 225.5
[M+H-H2O]+ 481.27024 217.4
[M+HCOO]- 543.27118 234.8
[M+CH3COO]- 557.28683 240.3
[M+Na-2H]- 519.24765 217.0
[M]+ 498.27243 229.5
[M]- 498.27353 229.5
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.