CID 513875

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

Structural Information

Molecular Formula
C26H42N2O5
SMILES
CCCCCCCCCC1=C(C2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O)CCCCCC
InChI
InChI=1S/C26H42N2O5/c1-3-5-7-9-10-11-13-15-22-19(14-12-8-6-4-2)20-17-28(26(31)27-25(20)33-22)24-16-21(30)23(18-29)32-24/h17,21,23-24,29-30H,3-16,18H2,1-2H3/t21-,23+,24+/m0/s1
InChIKey
LLMZKMSXJBFSEO-QPTUXGOLSA-N
Compound name
5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nonylfuro[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.3094 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.31668 219.3
[M+Na]+ 485.29862 224.8
[M-H]- 461.30212 222.4
[M+NH4]+ 480.34322 226.4
[M+K]+ 501.27256 220.6
[M+H-H2O]+ 445.30666 211.2
[M+HCOO]- 507.30760 232.8
[M+CH3COO]- 521.32325 233.2
[M+Na-2H]- 483.28407 214.0
[M]+ 462.30885 228.6
[M]- 462.30995 228.6
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.