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

literature stripe

Patent stripe

patents stripe