CID 5273525

9-(1-.beta.-d-arabinofuranosyl)-4-nitro-1,3-dideazaadenine

Structural Information

Molecular Formula
C12H13N3O6
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H13N3O6/c16-4-8-10(17)11(18)12(21-8)14-5-13-9-6(14)2-1-3-7(9)15(19)20/h1-3,5,8,10-12,16-18H,4H2/t8-,10-,11+,12-/m1/s1
InChIKey
GFIYMZUOXDJKEF-KXGXSXBTSA-N
Compound name
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

295.08044 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.08772 160.0
[M+Na]+ 318.06966 167.7
[M-H]- 294.07316 163.5
[M+NH4]+ 313.11426 173.2
[M+K]+ 334.04360 161.3
[M+H-H2O]+ 278.07770 158.2
[M+HCOO]- 340.07864 178.5
[M+CH3COO]- 354.09429 188.2
[M+Na-2H]- 316.05511 164.9
[M]+ 295.07989 159.6
[M]- 295.08099 159.6
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.