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]+ 350.182296 178.7
[M+Na]+ 372.164238 184.5
[M-H]- 348.167744 181.6
[M+NH4]+ 367.208843 187.1
[M+K]+ 388.138178 180.5
[M+H-H2O]+ 332.172280 169.4
[M+HCOO]- 394.173221 190.3
[M+CH3COO]- 408.188871 186.6
[M+Na-2H]- 370.149686 177.8
[M]+ 349.17447142 175.2
[M]- 349.17556858 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

literature stripe

Patent stripe

No patent data available for this compound.