CID 3067623

81785-51-5

Structural Information

Molecular Formula
C15H18Cl2N2O6
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])NCCCOC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H18Cl2N2O6/c16-9-2-3-12(10(17)6-9)22-5-1-4-18-11-7-23-15-13(25-19(20)21)8-24-14(11)15/h2-3,6,11,13-15,18H,1,4-5,7-8H2/t11-,13-,14+,15+/m0/s1
InChIKey
BCWMAMYEXZIRJY-SPWCGHHHSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[3-(2,4-dichlorophenoxy)propylamino]-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

392.0542 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06148 182.5
[M+Na]+ 415.04342 192.9
[M+NH4]+ 410.08802 189.3
[M+K]+ 431.01736 193.4
[M-H]- 391.04692 188.2
[M+Na-2H]- 413.02887 183.9
[M]+ 392.05365 185.8
[M]- 392.05475 185.8
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.