CID 6479207

Chembl3143813

Structural Information

Molecular Formula
C17H25N5O3
SMILES
CCCCC/C=C\C1=NC2=C(N=CN=C2N1[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI
InChI=1S/C17H25N5O3/c1-2-3-4-5-6-7-13-21-15-16(18)19-10-20-17(15)22(13)14-8-11(24)12(9-23)25-14/h6-7,10-12,14,23-24H,2-5,8-9H2,1H3,(H2,18,19,20)/b7-6-/t11-,12+,14+/m0/s1
InChIKey
OVNXEYILUHHSDF-TWAAFDNTSA-N
Compound name
(2R,3S,5R)-5-[6-amino-8-[(Z)-hept-1-enyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.19574 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.20302 184.9
[M+Na]+ 370.18496 193.0
[M-H]- 346.18846 185.8
[M+NH4]+ 365.22956 194.7
[M+K]+ 386.15890 188.0
[M+H-H2O]+ 330.19300 175.9
[M+HCOO]- 392.19394 200.1
[M+CH3COO]- 406.20959 210.7
[M+Na-2H]- 368.17041 183.3
[M]+ 347.19519 186.8
[M]- 347.19629 186.8
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.