CID 161884

Ethyl adenosine-5'-carboxylate

Structural Information

Molecular Formula
C12H15N5O5
SMILES
CCOC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C12H15N5O5/c1-2-21-12(20)8-6(18)7(19)11(22-8)17-4-16-5-9(13)14-3-15-10(5)17/h3-4,6-8,11,18-19H,2H2,1H3,(H2,13,14,15)/t6-,7+,8-,11+/m0/s1
InChIKey
IHTXJAFDKUQWOX-MCHASIABSA-N
Compound name
ethyl (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

309.10733 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.11461 167.5
[M+Na]+ 332.09655 176.9
[M-H]- 308.10005 169.5
[M+NH4]+ 327.14115 178.6
[M+K]+ 348.07049 174.9
[M+H-H2O]+ 292.10459 159.5
[M+HCOO]- 354.10553 183.7
[M+CH3COO]- 368.12118 201.8
[M+Na-2H]- 330.08200 167.8
[M]+ 309.10678 170.0
[M]- 309.10788 170.0
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