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 174.4
[M+Na]+ 345.14208 176.8
[M-H]- 321.14558 182.1
[M+NH4]+ 340.18668 188.6
[M+K]+ 361.11602 172.4
[M+H-H2O]+ 305.15012 172.4
[M+HCOO]- 367.15106 195.5
[M+CH3COO]- 381.16671 202.1
[M+Na-2H]- 343.12753 179.3
[M]+ 322.15231 174.3
[M]- 322.15341 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.