CID 3067654

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

Structural Information

Molecular Formula
C14H18N2O6
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])NCCOC3=CC=CC=C3
InChI
InChI=1S/C14H18N2O6/c17-16(18)22-12-9-21-13-11(8-20-14(12)13)15-6-7-19-10-4-2-1-3-5-10/h1-5,11-15H,6-9H2/t11-,12-,13+,14+/m0/s1
InChIKey
FSAHDFJBCHTOSX-IGQOVBAYSA-N
Compound name
[(3S,3aR,6S,6aS)-3-(2-phenoxyethylamino)-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

310.1165 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12378 166.8
[M+Na]+ 333.10572 169.8
[M-H]- 309.10922 174.9
[M+NH4]+ 328.15032 181.3
[M+K]+ 349.07966 166.5
[M+H-H2O]+ 293.11376 165.0
[M+HCOO]- 355.11470 188.8
[M+CH3COO]- 369.13035 198.4
[M+Na-2H]- 331.09117 173.2
[M]+ 310.11595 167.4
[M]- 310.11705 167.4
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.