CID 5274321

6-(4-hexyl-phenyl)-3-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3,7a-dihydro-1h-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C23H30N2O5
SMILES
CCCCCCC1=CC=C(C=C1)C2=CC3=CN(C(=O)NC3O2)[C@H]4C[C@@H]([C@H](O4)CO)O
InChI
InChI=1S/C23H30N2O5/c1-2-3-4-5-6-15-7-9-16(10-8-15)19-11-17-13-25(23(28)24-22(17)30-19)21-12-18(27)20(14-26)29-21/h7-11,13,18,20-22,26-27H,2-6,12,14H2,1H3,(H,24,28)/t18-,20+,21+,22?/m0/s1
InChIKey
PLHVFDJYCKCHBG-JKCSXKQMSA-N
Compound name
6-(4-hexylphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7a-dihydrofuro[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.21548 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.22276 201.7
[M+Na]+ 437.20470 206.5
[M-H]- 413.20820 206.9
[M+NH4]+ 432.24930 209.3
[M+K]+ 453.17864 202.3
[M+H-H2O]+ 397.21274 194.0
[M+HCOO]- 459.21368 211.9
[M+CH3COO]- 473.22933 219.9
[M+Na-2H]- 435.19015 196.7
[M]+ 414.21493 201.7
[M]- 414.21603 201.7
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.