CID 189898

8-vinyladenosine

Structural Information

Molecular Formula
C12H15N5O4
SMILES
C=CC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C12H15N5O4/c1-2-6-16-7-10(13)14-4-15-11(7)17(6)12-9(20)8(19)5(3-18)21-12/h2,4-5,8-9,12,18-20H,1,3H2,(H2,13,14,15)/t5-,8-,9-,12-/m1/s1
InChIKey
XWDWYGMKPANXOO-JJNLEZRASA-N
Compound name
(2R,3R,4S,5R)-2-(6-amino-8-ethenylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

293.1124 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11968 166.8
[M+Na]+ 316.10162 177.3
[M-H]- 292.10512 167.6
[M+NH4]+ 311.14622 178.2
[M+K]+ 332.07556 173.1
[M+H-H2O]+ 276.10966 159.2
[M+HCOO]- 338.11060 182.2
[M+CH3COO]- 352.12625 177.1
[M+Na-2H]- 314.08707 166.7
[M]+ 293.11185 167.2
[M]- 293.11295 167.2
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