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]+ 323.160136 174.4
[M+Na]+ 345.142078 176.8
[M-H]- 321.145584 182.1
[M+NH4]+ 340.186683 188.6
[M+K]+ 361.116018 172.4
[M+H-H2O]+ 305.150120 172.4
[M+HCOO]- 367.151061 195.5
[M+CH3COO]- 381.166711 202.1
[M+Na-2H]- 343.127526 179.3
[M]+ 322.15231142 174.3
[M]- 322.15340858 174.3
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.