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]+ 311.123776 166.8
[M+Na]+ 333.105718 169.8
[M-H]- 309.109224 174.9
[M+NH4]+ 328.150323 181.3
[M+K]+ 349.079658 166.5
[M+H-H2O]+ 293.113760 165.0
[M+HCOO]- 355.114701 188.8
[M+CH3COO]- 369.130351 198.4
[M+Na-2H]- 331.091166 173.2
[M]+ 310.11595142 167.4
[M]- 310.11704858 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.