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]+ 281.113206 160.0
[M+Na]+ 303.095148 163.7
[M-H]- 279.098654 168.3
[M+NH4]+ 298.139753 175.9
[M+K]+ 319.069088 160.0
[M+H-H2O]+ 263.103190 158.5
[M+HCOO]- 325.104131 182.2
[M+CH3COO]- 339.119781 193.2
[M+Na-2H]- 301.080596 166.5
[M]+ 280.10538142 158.9
[M]- 280.10647858 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.