CID 495352

Nsc650905

Structural Information

Molecular Formula
C12H14N6O8
SMILES
C1=CN(C(=N1)[N+](=O)[O-])C[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)N3C=CN=C3[N+](=O)[O-])O)O)O
InChI
InChI=1S/C12H14N6O8/c19-7-6(5-15-3-1-13-11(15)17(22)23)26-10(9(21)8(7)20)16-4-2-14-12(16)18(24)25/h1-4,6-10,19-21H,5H2/t6-,7-,8-,9-,10-/m1/s1
InChIKey
WEJXWSFQNJZJHV-VVULQXIFSA-N
Compound name
(2R,3R,4R,5S,6R)-2-(2-nitroimidazol-1-yl)-6-[(2-nitroimidazol-1-yl)methyl]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.0873 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09458 176.6
[M+Na]+ 393.07652 180.5
[M-H]- 369.08002 180.3
[M+NH4]+ 388.12112 181.1
[M+K]+ 409.05046 170.3
[M+H-H2O]+ 353.08456 176.1
[M+HCOO]- 415.08550 192.5
[M+CH3COO]- 429.10115 196.5
[M+Na-2H]- 391.06197 183.1
[M]+ 370.08675 171.9
[M]- 370.08785 171.9
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.