CID 5271672

Chembl97960

Structural Information

Molecular Formula
C16H25N5O3
SMILES
CCCCCCCCOC(=O)C(CN1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C16H25N5O3/c1-2-3-4-5-6-7-8-24-16(23)12(22)9-21-11-20-13-14(17)18-10-19-15(13)21/h10-12,22H,2-9H2,1H3,(H2,17,18,19)
InChIKey
ALEWWFFDVCXRTR-UHFFFAOYSA-N
Compound name
octyl 3-(6-aminopurin-9-yl)-2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.19574 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.20302 180.8
[M+Na]+ 358.18496 187.3
[M-H]- 334.18846 178.2
[M+NH4]+ 353.22956 190.8
[M+K]+ 374.15890 183.3
[M+H-H2O]+ 318.19300 171.0
[M+HCOO]- 380.19394 197.5
[M+CH3COO]- 394.20959 210.9
[M+Na-2H]- 356.17041 182.4
[M]+ 335.19519 185.6
[M]- 335.19629 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.