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 160.0
[M+Na]+ 303.09515 163.7
[M-H]- 279.09865 168.3
[M+NH4]+ 298.13975 175.9
[M+K]+ 319.06909 160.0
[M+H-H2O]+ 263.10319 158.5
[M+HCOO]- 325.10413 182.2
[M+CH3COO]- 339.11978 193.2
[M+Na-2H]- 301.08060 166.5
[M]+ 280.10538 158.9
[M]- 280.10648 158.9
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.