CID 5273481

Schembl6838471

Structural Information

Molecular Formula
C13H20N6O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NCCN)CO)O)O
InChI
InChI=1S/C13H20N6O4/c1-13(22)9(21)7(4-20)23-12(13)19-6-18-8-10(15-3-2-14)16-5-17-11(8)19/h5-7,9,12,20-22H,2-4,14H2,1H3,(H,15,16,17)/t7-,9-,12-,13-/m1/s1
InChIKey
YEIFNACZGGVXTA-NHULRPGXSA-N
Compound name
(2R,3R,4R,5R)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

324.1546 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16188 170.6
[M+Na]+ 347.14382 179.5
[M-H]- 323.14732 171.3
[M+NH4]+ 342.18842 182.3
[M+K]+ 363.11776 176.2
[M+H-H2O]+ 307.15186 162.8
[M+HCOO]- 369.15280 186.7
[M+CH3COO]- 383.16845 205.6
[M+Na-2H]- 345.12927 173.4
[M]+ 324.15405 171.5
[M]- 324.15515 171.5
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.