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]+ 339.14116 174.1
[M+Na]+ 361.12310 182.0
[M-H]- 337.12660 176.0
[M+NH4]+ 356.16770 183.6
[M+K]+ 377.09704 180.0
[M+H-H2O]+ 321.13114 165.5
[M+HCOO]- 383.13208 191.0
[M+CH3COO]- 397.14773 210.2
[M+Na-2H]- 359.10855 174.9
[M]+ 338.13333 176.3
[M]- 338.13443 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.