CID 217704

Adenosine-5'-(n,n-dimethyl)carboxamide hydrate

Structural Information

Molecular Formula
C12H16N6O4
SMILES
CN(C)C(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C12H16N6O4/c1-17(2)11(21)8-6(19)7(20)12(22-8)18-4-16-5-9(13)14-3-15-10(5)18/h3-4,6-8,12,19-20H,1-2H3,(H2,13,14,15)/t6-,7+,8-,12+/m0/s1
InChIKey
IATMAQXWZNAXLV-FLNNQWSLSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

308.1233 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13058 168.7
[M+Na]+ 331.11252 177.6
[M-H]- 307.11602 172.2
[M+NH4]+ 326.15712 180.2
[M+K]+ 347.08646 176.3
[M+H-H2O]+ 291.12056 160.5
[M+HCOO]- 353.12150 186.3
[M+CH3COO]- 367.13715 207.9
[M+Na-2H]- 329.09797 169.0
[M]+ 308.12275 170.4
[M]- 308.12385 170.4
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

patents stripe