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]+ 290.12478 162.3
[M+Na]+ 312.10672 173.3
[M-H]- 288.11022 160.3
[M+NH4]+ 307.15132 172.1
[M+K]+ 328.08066 167.9
[M+H-H2O]+ 272.11476 147.0
[M+HCOO]- 334.11570 172.7
[M+CH3COO]- 348.13135 170.5
[M+Na-2H]- 310.09217 161.6
[M]+ 289.11695 156.7
[M]- 289.11805 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.