CID 135457932

(-)-oxetanocin h

Structural Information

Molecular Formula
C10H12N4O4
SMILES
C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@H](O3)CO)CO
InChI
InChI=1S/C10H12N4O4/c15-1-5-6(2-16)18-10(5)14-4-13-7-8(14)11-3-12-9(7)17/h3-6,10,15-16H,1-2H2,(H,11,12,17)/t5-,6-,10-/m1/s1
InChIKey
VCMJKBUBLKVVKX-OXOINMOOSA-N
Compound name
9-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

252.08586 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.09314 152.1
[M+Na]+ 275.07508 161.3
[M-H]- 251.07858 152.1
[M+NH4]+ 270.11968 157.3
[M+K]+ 291.04902 161.0
[M+H-H2O]+ 235.08312 138.8
[M+HCOO]- 297.08406 166.6
[M+CH3COO]- 311.09971 189.6
[M+Na-2H]- 273.06053 156.4
[M]+ 252.08531 162.4
[M]- 252.08641 162.4
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.