CID 3067662

1,4:3,6-dianhydro-2-deoxy-2-((4-phenylbutyl)amino)-d-glucitol 5-nitrate monohydrochloride

Structural Information

Molecular Formula
C16H22N2O5
SMILES
C1C(C2C(O1)C(CO2)O[N+](=O)[O-])NCCCCC3=CC=CC=C3
InChI
InChI=1S/C16H22N2O5/c19-18(20)23-14-11-22-15-13(10-21-16(14)15)17-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13-17H,4-5,8-11H2
InChIKey
BRBLWANQCHLXID-UHFFFAOYSA-N
Compound name
[3-(4-phenylbutylamino)-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

322.15286 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.16014 173.7
[M+Na]+ 345.14208 182.4
[M+NH4]+ 340.18668 180.7
[M+K]+ 361.11602 183.6
[M-H]- 321.14558 180.2
[M+Na-2H]- 343.12753 175.6
[M]+ 322.15231 176.3
[M]- 322.15341 176.3
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.