CID 3067648

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

Structural Information

Molecular Formula
C13H16N2O5
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])NCC3=CC=CC=C3
InChI
InChI=1S/C13H16N2O5/c16-15(17)20-11-8-19-12-10(7-18-13(11)12)14-6-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t10-,11-,12+,13+/m0/s1
InChIKey
GYFHYFBZEDHCJE-WUHRBBMRSA-N
Compound name
[(3S,3aR,6S,6aS)-3-(benzylamino)-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

280.10593 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11321 160.1
[M+Na]+ 303.09515 169.5
[M+NH4]+ 298.13975 167.6
[M+K]+ 319.06909 171.4
[M-H]- 279.09865 166.7
[M+Na-2H]- 301.08060 162.8
[M]+ 280.10538 162.9
[M]- 280.10648 162.9
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.