CID 5274366

9h-purin-6-amine, 8-bromo-9-b-d-ribofuranosyl-, 1-oxide

Structural Information

Molecular Formula
C10H12BrN5O5
SMILES
C1=NC2=C(C(=N)N1O)N=C(N2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br
InChI
InChI=1S/C10H12BrN5O5/c11-10-14-4-7(12)15(20)2-13-8(4)16(10)9-6(19)5(18)3(1-17)21-9/h2-3,5-6,9,12,17-20H,1H2/t3-,5-,6-,9-/m1/s1
InChIKey
XFYBECIKHSQFNV-UUOKFMHZSA-N
Compound name
(2R,3R,4S,5R)-2-(8-bromo-1-hydroxy-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.00217 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.00945 168.2
[M+Na]+ 383.99139 181.4
[M-H]- 359.99489 171.3
[M+NH4]+ 379.03599 180.5
[M+K]+ 399.96533 170.1
[M+H-H2O]+ 343.99943 167.0
[M+HCOO]- 406.00037 181.5
[M+CH3COO]- 420.01602 180.0
[M+Na-2H]- 381.97684 170.3
[M]+ 361.00162 187.0
[M]- 361.00272 187.0
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.