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]+ 337.175796 180.9
[M+Na]+ 359.157738 183.0
[M-H]- 335.161244 189.9
[M+NH4]+ 354.202343 195.1
[M+K]+ 375.131678 179.7
[M+H-H2O]+ 319.165780 178.7
[M+HCOO]- 381.166721 202.1
[M+CH3COO]- 395.182371 208.4
[M+Na-2H]- 357.143186 184.4
[M]+ 336.16797142 182.2
[M]- 336.16906858 182.2
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.