CID 61818

Mannitol hexanitrate

Structural Information

Molecular Formula
C6H8N6O18
SMILES
C([C@H]([C@H]([C@@H]([C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C6H8N6O18/c13-7(14)25-1-3(27-9(17)18)5(29-11(21)22)6(30-12(23)24)4(28-10(19)20)2-26-8(15)16/h3-6H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKey
DGMJZELBSFOPHH-KVTDHHQDSA-N
Compound name
[(2R,3R,4R,5R)-1,2,4,5,6-pentanitrooxyhexan-3-yl] nitrate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

2621
Patents

451.9895 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.99678 205.3
[M+Na]+ 474.97872 205.9
[M-H]- 450.98222 205.4
[M+NH4]+ 470.02332 206.1
[M+K]+ 490.95266 207.2
[M+H-H2O]+ 434.98676 206.1
[M+HCOO]- 496.98770 207.7
[M+CH3COO]- 511.00335 203.7
[M+Na-2H]- 472.96417 210.6
[M]+ 451.98895 206.3
[M]- 451.99005 206.3
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

patents stripe