CID 104945

Dtxsid70957734

Structural Information

Molecular Formula
C16H23N5O4
SMILES
C1CCC(CC1)NC2=C3C(=NC=N2)N(C=N3)C4[C@@H]([C@@H](C(O4)CO)O)O
InChI
InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10?,12-,13-,16?/m1/s1
InChIKey
SZBULDQSDUXAPJ-WXURJZIFSA-N
Compound name
(3R,4S)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

529
References

0
Patents

349.17502 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.18230 178.7
[M+Na]+ 372.16424 184.5
[M-H]- 348.16774 181.6
[M+NH4]+ 367.20884 187.1
[M+K]+ 388.13818 180.5
[M+H-H2O]+ 332.17228 169.4
[M+HCOO]- 394.17322 190.3
[M+CH3COO]- 408.18887 186.6
[M+Na-2H]- 370.14969 177.8
[M]+ 349.17447 175.2
[M]- 349.17557 175.2
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.