CID 3055694

Adenosine-5'-(n-propoxy)carboxamide hemihydrate

Structural Information

Molecular Formula
C13H18N6O5
SMILES
CCCONC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C13H18N6O5/c1-2-3-23-18-12(22)9-7(20)8(21)13(24-9)19-5-17-6-10(14)15-4-16-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,18,22)(H2,14,15,16)/t7-,8+,9-,13+/m0/s1
InChIKey
CVOPCRKQIUYSKT-QRIDJOKKSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N-propoxyoxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.13388 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.141156 174.1
[M+Na]+ 361.123098 182.0
[M-H]- 337.126604 176.0
[M+NH4]+ 356.167703 183.6
[M+K]+ 377.097038 180.0
[M+H-H2O]+ 321.131140 165.5
[M+HCOO]- 383.132081 191.0
[M+CH3COO]- 397.147731 210.2
[M+Na-2H]- 359.108546 174.9
[M]+ 338.13333142 176.3
[M]- 338.13442858 176.3
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.