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 192.4
[M+Na]+ 415.04342 197.0
[M-H]- 391.04692 199.6
[M+NH4]+ 410.08802 205.2
[M+K]+ 431.01736 191.0
[M+H-H2O]+ 375.05146 192.1
[M+HCOO]- 437.05240 203.9
[M+CH3COO]- 451.06805 211.5
[M+Na-2H]- 413.02887 194.8
[M]+ 392.05365 197.3
[M]- 392.05475 197.3
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.