CID 3067658

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

Structural Information

Molecular Formula
C16H22N2O6
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])NCCCCOC3=CC=CC=C3
InChI
InChI=1S/C16H22N2O6/c19-18(20)24-14-11-23-15-13(10-22-16(14)15)17-8-4-5-9-21-12-6-2-1-3-7-12/h1-3,6-7,13-17H,4-5,8-11H2/t13-,14-,15+,16+/m0/s1
InChIKey
VXJQGOBENVNWAN-CAOSSQGBSA-N
Compound name
[(3S,3aR,6S,6aS)-3-(4-phenoxybutylamino)-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

338.1478 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15508 176.4
[M+Na]+ 361.13702 178.4
[M-H]- 337.14052 184.1
[M+NH4]+ 356.18162 189.8
[M+K]+ 377.11096 174.7
[M+H-H2O]+ 321.14506 174.2
[M+HCOO]- 383.14600 197.7
[M+CH3COO]- 397.16165 204.3
[M+Na-2H]- 359.12247 181.7
[M]+ 338.14725 177.6
[M]- 338.14835 177.6
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.