CID 512594

2'-deoxy-8-ethyladenosine

Structural Information

Molecular Formula
C12H17N5O3
SMILES
CCC1=NC2=C(N=CN=C2N1[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI
InChI=1S/C12H17N5O3/c1-2-8-16-10-11(13)14-5-15-12(10)17(8)9-3-6(19)7(4-18)20-9/h5-7,9,18-19H,2-4H2,1H3,(H2,13,14,15)/t6-,7+,9+/m0/s1
InChIKey
ZBCNEVDSHOHZCZ-LKEWCRSYSA-N
Compound name
(2R,3S,5R)-5-(6-amino-8-ethylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

279.13315 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14043 163.5
[M+Na]+ 302.12237 173.6
[M-H]- 278.12587 165.2
[M+NH4]+ 297.16697 176.2
[M+K]+ 318.09631 170.1
[M+H-H2O]+ 262.13041 155.4
[M+HCOO]- 324.13135 180.2
[M+CH3COO]- 338.14700 174.3
[M+Na-2H]- 300.10782 164.5
[M]+ 279.13260 164.6
[M]- 279.13370 164.6
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