CID 3067656

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

Structural Information

Molecular Formula
C15H20N2O6
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])NCCCOC3=CC=CC=C3
InChI
InChI=1S/C15H20N2O6/c18-17(19)23-13-10-22-14-12(9-21-15(13)14)16-7-4-8-20-11-5-2-1-3-6-11/h1-3,5-6,12-16H,4,7-10H2/t12-,13-,14+,15+/m0/s1
InChIKey
QVKFRYVGMCPCKW-BYNSBNAKSA-N
Compound name
[(3S,3aR,6S,6aS)-3-(3-phenoxypropylamino)-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

324.13214 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.13942 171.6
[M+Na]+ 347.12136 174.1
[M-H]- 323.12486 179.5
[M+NH4]+ 342.16596 185.6
[M+K]+ 363.09530 170.6
[M+H-H2O]+ 307.12940 169.6
[M+HCOO]- 369.13034 193.2
[M+CH3COO]- 383.14599 201.3
[M+Na-2H]- 345.10681 177.5
[M]+ 324.13159 172.5
[M]- 324.13269 172.5
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.