CID 512591

2'-deoxy-8-(propyn-1-yl)adenosine

Structural Information

Molecular Formula
C13H15N5O3
SMILES
CC#CC1=NC2=C(N=CN=C2N1[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI
InChI=1S/C13H15N5O3/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,4-5H2,1H3,(H2,14,15,16)/t7-,8+,10+/m0/s1
InChIKey
JJADQMVWPKZGHX-QXFUBDJGSA-N
Compound name
(2R,3S,5R)-5-(6-amino-8-prop-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

289.1175 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.124776 162.3
[M+Na]+ 312.106718 173.3
[M-H]- 288.110224 160.3
[M+NH4]+ 307.151323 172.1
[M+K]+ 328.080658 167.9
[M+H-H2O]+ 272.114760 147.0
[M+HCOO]- 334.115701 172.7
[M+CH3COO]- 348.131351 170.5
[M+Na-2H]- 310.092166 161.6
[M]+ 289.11695142 156.7
[M]- 289.11804858 156.7
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.