CID 455159

2-bromooxetanocin a

Structural Information

Molecular Formula
C9H10BrN5O3
SMILES
C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@H](O3)CO)O)Br)N
InChI
InChI=1S/C9H10BrN5O3/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
UIFLDTNYXIKWOE-TWOGKDBTSA-N
Compound name
(2R,3R,4R)-2-(6-amino-2-bromopurin-9-yl)-4-(hydroxymethyl)oxetan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.9967 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.00398 152.2
[M+Na]+ 337.98592 164.2
[M-H]- 313.98942 156.0
[M+NH4]+ 333.03052 159.7
[M+K]+ 353.95986 156.5
[M+H-H2O]+ 297.99396 144.9
[M+HCOO]- 359.99490 166.7
[M+CH3COO]- 374.01055 202.1
[M+Na-2H]- 335.97137 157.8
[M]+ 314.99615 179.3
[M]- 314.99725 179.3
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.