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

6
Annotation Hits: 0
References: 3042
Patents: 451.9895 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	452.996776	205.3
[M+Na]+	474.978718	205.9
[M-H]-	450.982224	205.4
[M+NH4]+	470.023323	206.1
[M+K]+	490.952658	207.2
[M+H-H2O]+	434.986760	206.1
[M+HCOO]-	496.987701	207.7
[M+CH3COO]-	511.003351	203.7
[M+Na-2H]-	472.964166	210.6
[M]+	451.98895142	206.3
[M]-	451.99004858	206.3

Literature stripe

literature stripe

Patent stripe

patents stripe