CID 513876

5-hexyl-3-((2r,4s,5r)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-octyl-3h-furo[2,3-d]pyrimidin-2-one

Structural Information

Molecular Formula
C25H40N2O5
SMILES
CCCCCCCCC1=C(C2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O)CCCCCC
InChI
InChI=1S/C25H40N2O5/c1-3-5-7-9-10-12-14-21-18(13-11-8-6-4-2)19-16-27(25(30)26-24(19)32-21)23-15-20(29)22(17-28)31-23/h16,20,22-23,28-29H,3-15,17H2,1-2H3/t20-,22+,23+/m0/s1
InChIKey
KPSMQTFCIYANFX-MDNUFGMLSA-N
Compound name
5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.29373 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.30101 214.9
[M+Na]+ 471.28295 220.8
[M-H]- 447.28645 218.2
[M+NH4]+ 466.32755 222.6
[M+K]+ 487.25689 216.8
[M+H-H2O]+ 431.29099 207.0
[M+HCOO]- 493.29193 228.7
[M+CH3COO]- 507.30758 230.3
[M+Na-2H]- 469.26840 210.0
[M]+ 448.29318 223.9
[M]- 448.29428 223.9
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.