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

literature stripe

Patent stripe

patents stripe