CID 484808

4'-ethynyladenosine

Structural Information

Molecular Formula
C12H13N5O4
SMILES
C#CC1([C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)CO
InChI
InChI=1S/C12H13N5O4/c1-2-12(3-18)8(20)7(19)11(21-12)17-5-16-6-9(13)14-4-15-10(6)17/h1,4-5,7-8,11,18-20H,3H2,(H2,13,14,15)/t7-,8+,11-,12?/m1/s1
InChIKey
ZHUBMCMWNICRIP-WLUIGTKTSA-N
Compound name
(3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.09674 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10402 160.6
[M+Na]+ 314.08596 172.6
[M-H]- 290.08946 158.2
[M+NH4]+ 309.13056 171.6
[M+K]+ 330.05990 167.0
[M+H-H2O]+ 274.09400 146.4
[M+HCOO]- 336.09494 170.4
[M+CH3COO]- 350.11059 169.1
[M+Na-2H]- 312.07141 161.5
[M]+ 291.09619 155.0
[M]- 291.09729 155.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.