CID 3002913

2-ethyladenosine

Structural Information

Molecular Formula
C12H17N5O4
SMILES
CCC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C12H17N5O4/c1-2-6-15-10(13)7-11(16-6)17(4-14-7)12-9(20)8(19)5(3-18)21-12/h4-5,8-9,12,18-20H,2-3H2,1H3,(H2,13,15,16)/t5-,8-,9-,12-/m1/s1
InChIKey
VFZXAVDWAOZOPF-JJNLEZRASA-N
Compound name
(2R,3R,4S,5R)-2-(6-amino-2-ethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

295.12805 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13533 167.3
[M+Na]+ 318.11727 177.5
[M-H]- 294.12077 168.1
[M+NH4]+ 313.16187 178.7
[M+K]+ 334.09121 173.9
[M+H-H2O]+ 278.12531 159.7
[M+HCOO]- 340.12625 182.5
[M+CH3COO]- 354.14190 177.5
[M+Na-2H]- 316.10272 167.2
[M]+ 295.12750 168.4
[M]- 295.12860 168.4
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