CID 452025

(-)-oxetanocin x

Structural Information

Molecular Formula
C10H12N4O5
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@H](O3)CO)CO)NC(=O)NC2=O
InChI
InChI=1S/C10H12N4O5/c15-1-4-5(2-16)19-9(4)14-3-11-6-7(14)12-10(18)13-8(6)17/h3-5,9,15-16H,1-2H2,(H2,12,13,17,18)/t4-,5-,9-/m1/s1
InChIKey
HVWJXIVKNISITK-UDJQAZALSA-N
Compound name
9-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-3H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

268.08078 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08806 157.0
[M+Na]+ 291.07000 166.3
[M-H]- 267.07350 156.0
[M+NH4]+ 286.11460 160.8
[M+K]+ 307.04394 165.3
[M+H-H2O]+ 251.07804 143.8
[M+HCOO]- 313.07898 170.0
[M+CH3COO]- 327.09463 190.6
[M+Na-2H]- 289.05545 159.8
[M]+ 268.08023 166.5
[M]- 268.08133 166.5
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.