CID 512596

2'-deoxy-8-pentyladenosine

Structural Information

Molecular Formula
C15H23N5O3
SMILES
CCCCCC1=NC2=C(N=CN=C2N1[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI
InChI=1S/C15H23N5O3/c1-2-3-4-5-11-19-13-14(16)17-8-18-15(13)20(11)12-6-9(22)10(7-21)23-12/h8-10,12,21-22H,2-7H2,1H3,(H2,16,17,18)/t9-,10+,12+/m0/s1
InChIKey
OFCKBRJOPJLUBE-HOSYDEDBSA-N
Compound name
(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.18008 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18736 176.5
[M+Na]+ 344.16930 185.2
[M-H]- 320.17280 177.7
[M+NH4]+ 339.21390 187.4
[M+K]+ 360.14324 181.1
[M+H-H2O]+ 304.17734 167.8
[M+HCOO]- 366.17828 192.1
[M+CH3COO]- 380.19393 206.2
[M+Na-2H]- 342.15475 176.0
[M]+ 321.17953 178.6
[M]- 321.18063 178.6
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.