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

literature stripe

Patent stripe

patents stripe