CID 469863

Carbocyclic oxetanocin a der.

Structural Information

Molecular Formula
C10H13N5O2
SMILES
C1[C@H]([C@@H]([C@H]1O)CO)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C10H13N5O2/c11-9-8-10(13-3-12-9)15(4-14-8)6-1-7(17)5(6)2-16/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7-/m0/s1
InChIKey
DCJDKFKSYACRPR-XVMARJQXSA-N
Compound name
(1S,2R,3R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclobutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

235.10692 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.11420 153.2
[M+Na]+ 258.09614 162.0
[M-H]- 234.09964 153.5
[M+NH4]+ 253.14074 160.7
[M+K]+ 274.07008 160.7
[M+H-H2O]+ 218.10418 139.2
[M+HCOO]- 280.10512 169.9
[M+CH3COO]- 294.12077 192.4
[M+Na-2H]- 256.08159 156.9
[M]+ 235.10637 161.1
[M]- 235.10747 161.1
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.