CID 512590

2'-deoxy-8-ethynyladenosine

Structural Information

Molecular Formula
C12H13N5O3
SMILES
C#CC1=NC2=C(N=CN=C2N1[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI
InChI=1S/C12H13N5O3/c1-2-8-16-10-11(13)14-5-15-12(10)17(8)9-3-6(19)7(4-18)20-9/h1,5-7,9,18-19H,3-4H2,(H2,13,14,15)/t6-,7+,9+/m0/s1
InChIKey
VRKPVSVQAAYZAY-LKEWCRSYSA-N
Compound name
(2R,3S,5R)-5-(6-amino-8-ethynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

275.10184 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10912 158.1
[M+Na]+ 298.09106 169.5
[M-H]- 274.09456 156.2
[M+NH4]+ 293.13566 168.4
[M+K]+ 314.06500 164.2
[M+H-H2O]+ 258.09910 142.9
[M+HCOO]- 320.10004 168.8
[M+CH3COO]- 334.11569 166.7
[M+Na-2H]- 296.07651 157.8
[M]+ 275.10129 152.3
[M]- 275.10239 152.3
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

patents stripe