CID 5273016

3'-bromo-3'-deoxyxyloa

Structural Information

Molecular Formula
C10H12BrN5O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)Br)O)N
InChI
InChI=1S/C10H12BrN5O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1H2,(H2,12,13,14)/t4-,5+,7-,10-/m1/s1
InChIKey
LUSRIZOJDPPIHV-GQTRHBFLSA-N
Compound name
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-bromo-5-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.01236 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.01964 163.1
[M+Na]+ 352.00158 176.4
[M-H]- 328.00508 167.6
[M+NH4]+ 347.04618 177.7
[M+K]+ 367.97552 165.5
[M+H-H2O]+ 312.00962 161.5
[M+HCOO]- 374.01056 178.5
[M+CH3COO]- 388.02621 175.9
[M+Na-2H]- 349.98703 166.3
[M]+ 329.01181 181.9
[M]- 329.01291 181.9
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.