CID 3067646

L-iditol, 1,4:3,6-dianhydro-2-deoxy-2-(methyl(4-phenylbutyl)amino)-, 5-nitrate, monohydrochloride

Structural Information

Molecular Formula
C17H24N2O5
SMILES
CN(CCCCC1=CC=CC=C1)[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-]
InChI
InChI=1S/C17H24N2O5/c1-18(10-6-5-9-13-7-3-2-4-8-13)14-11-22-17-15(24-19(20)21)12-23-16(14)17/h2-4,7-8,14-17H,5-6,9-12H2,1H3/t14-,15-,16+,17+/m0/s1
InChIKey
AFQXNAMECQBUPI-MWDXBVQZSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.16852 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.17580 177.8
[M+Na]+ 359.15774 186.5
[M+NH4]+ 354.20234 184.8
[M+K]+ 375.13168 187.9
[M-H]- 335.16124 184.5
[M+Na-2H]- 357.14319 179.7
[M]+ 336.16797 180.5
[M]- 336.16907 180.5
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.