CID 512595

2'-deoxy-8-propyladenosine

Structural Information

Molecular Formula
C13H19N5O3
SMILES
CCCC1=NC2=C(N=CN=C2N1[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI
InChI=1S/C13H19N5O3/c1-2-3-9-17-11-12(14)15-6-16-13(11)18(9)10-4-7(20)8(5-19)21-10/h6-8,10,19-20H,2-5H2,1H3,(H2,14,15,16)/t7-,8+,10+/m0/s1
InChIKey
FNBQISUKPDSIRI-QXFUBDJGSA-N
Compound name
(2R,3S,5R)-5-(6-amino-8-propylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.1488 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.15608 167.9
[M+Na]+ 316.13802 177.5
[M-H]- 292.14152 169.4
[M+NH4]+ 311.18262 179.9
[M+K]+ 332.11196 173.8
[M+H-H2O]+ 276.14606 159.6
[M+HCOO]- 338.14700 184.2
[M+CH3COO]- 352.16265 178.2
[M+Na-2H]- 314.12347 168.3
[M]+ 293.14825 169.3
[M]- 293.14935 169.3
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.