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 180.9
[M+Na]+ 359.15774 183.0
[M-H]- 335.16124 189.9
[M+NH4]+ 354.20234 195.1
[M+K]+ 375.13168 179.7
[M+H-H2O]+ 319.16578 178.7
[M+HCOO]- 381.16672 202.1
[M+CH3COO]- 395.18237 208.4
[M+Na-2H]- 357.14319 184.4
[M]+ 336.16797 182.2
[M]- 336.16907 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.