CID 5278546

2-(2-amino-4-hydroxy-butyl)-5-(6-amino-purin-9-yl)-tetrahydro-furan-3,4-diol

Structural Information

Molecular Formula
C13H20N6O4
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CCO)N)O)O)N
InChI
InChI=1S/C13H20N6O4/c14-6(1-2-20)3-7-9(21)10(22)13(23-7)19-5-18-8-11(15)16-4-17-12(8)19/h4-7,9-10,13,20-22H,1-3,14H2,(H2,15,16,17)/t6-,7+,9+,10+,13+/m0/s1
InChIKey
XJZIRTQHHWOZNA-WFMPWKQPSA-N
Compound name
(2R,3S,4R,5R)-2-[(2S)-2-amino-4-hydroxybutyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1546 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16188 172.9
[M+Na]+ 347.14382 180.4
[M-H]- 323.14732 173.0
[M+NH4]+ 342.18842 182.2
[M+K]+ 363.11776 177.2
[M+H-H2O]+ 307.15186 164.6
[M+HCOO]- 369.15280 187.4
[M+CH3COO]- 383.16845 206.7
[M+Na-2H]- 345.12927 172.2
[M]+ 324.15405 171.9
[M]- 324.15515 171.9
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.