CID 455160

2-chlorooxetanocin a

Structural Information

Molecular Formula
C9H10ClN5O3
SMILES
C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@H](O3)CO)O)Cl)N
InChI
InChI=1S/C9H10ClN5O3/c10-9-13-6(11)4-7(14-9)15(2-12-4)8-5(17)3(1-16)18-8/h2-3,5,8,16-17H,1H2,(H2,11,13,14)/t3-,5-,8-/m1/s1
InChIKey
LELRTLQYOMGVFR-TWOGKDBTSA-N
Compound name
(2R,3R,4R)-2-(6-amino-2-chloropurin-9-yl)-4-(hydroxymethyl)oxetan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

271.0472 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.054476 154.2
[M+Na]+ 294.036418 164.8
[M-H]- 270.039924 155.2
[M+NH4]+ 289.081023 160.0
[M+K]+ 310.010358 163.7
[M+H-H2O]+ 254.044460 140.9
[M+HCOO]- 316.045401 166.0
[M+CH3COO]- 330.061051 164.9
[M+Na-2H]- 292.021866 157.9
[M]+ 271.04665142 165.8
[M]- 271.04774858 165.8
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.