CID 3044934

Beta-d-ribofuranuronamide, 1-(6-amino-9h-purin-9-yl)-1-deoxy-n-(2-ethoxy-2-oxoethyl)-, monohydrate

Structural Information

Molecular Formula
C14H18N6O6
SMILES
CCOC(=O)CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C14H18N6O6/c1-2-25-6(21)3-16-13(24)10-8(22)9(23)14(26-10)20-5-19-7-11(15)17-4-18-12(7)20/h4-5,8-10,14,22-23H,2-3H2,1H3,(H,16,24)(H2,15,17,18)/t8-,9+,10-,14+/m0/s1
InChIKey
VZUNMSKYLUGGPY-AEISUSGSSA-N
Compound name
ethyl 2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.12878 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.13606 180.2
[M+Na]+ 389.11800 187.4
[M-H]- 365.12150 182.2
[M+NH4]+ 384.16260 188.4
[M+K]+ 405.09194 186.0
[M+H-H2O]+ 349.12604 171.8
[M+HCOO]- 411.12698 196.2
[M+CH3COO]- 425.14263 215.2
[M+Na-2H]- 387.10345 179.8
[M]+ 366.12823 182.8
[M]- 366.12933 182.8
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.