CID 215491

Adenosine-5'-(n-allyl)carboxamide hydrate

Structural Information

Molecular Formula
C13H16N6O4
SMILES
C=CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C13H16N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h2,4-5,7-9,13,20-21H,1,3H2,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1
InChIKey
WFNQSFCAKPHKRZ-QRIDJOKKSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-prop-2-enyloxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1233 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13058 172.2
[M+Na]+ 343.11252 180.5
[M+NH4]+ 338.15712 175.3
[M+K]+ 359.08646 182.6
[M-H]- 319.11602 172.5
[M+Na-2H]- 341.09797 172.9
[M]+ 320.12275 172.7
[M]- 320.12385 172.7
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.