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]+ 272.05448 154.2
[M+Na]+ 294.03642 164.8
[M-H]- 270.03992 155.2
[M+NH4]+ 289.08102 160.0
[M+K]+ 310.01036 163.7
[M+H-H2O]+ 254.04446 140.9
[M+HCOO]- 316.04540 166.0
[M+CH3COO]- 330.06105 164.9
[M+Na-2H]- 292.02187 157.9
[M]+ 271.04665 165.8
[M]- 271.04775 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.