CID 5272678

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

Structural Information

Molecular Formula
C29H40N2O5
SMILES
CCCCCCCCCCC1=C(C2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O)C4=CC=C(C=C4)CC
InChI
InChI=1S/C29H40N2O5/c1-3-5-6-7-8-9-10-11-12-24-27(21-15-13-20(4-2)14-16-21)22-18-31(29(34)30-28(22)36-24)26-17-23(33)25(19-32)35-26/h13-16,18,23,25-26,32-33H,3-12,17,19H2,1-2H3/t23-,25+,26+/m0/s1
InChIKey
VGUQIHKQVXTOQF-SKBVVQJISA-N
Compound name
6-decyl-5-(4-ethylphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.29373 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.30101 226.9
[M+Na]+ 519.28295 233.0
[M-H]- 495.28645 233.8
[M+NH4]+ 514.32755 232.2
[M+K]+ 535.25689 228.1
[M+H-H2O]+ 479.29099 217.8
[M+HCOO]- 541.29193 240.5
[M+CH3COO]- 555.30758 239.4
[M+Na-2H]- 517.26840 220.9
[M]+ 496.29318 234.9
[M]- 496.29428 234.9
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.