CID 131770039

5-hydroxy-6-methoxyduloxetine-sulfate

Structural Information

Molecular Formula
C19H21NO7S
SMILES
CNCCC(C1=CC=CO1)OC2=CC=CC3=C2C=CC(=C3OS(=O)(=O)O)OC
InChI
InChI=1S/C19H21NO7S/c1-20-11-10-17(16-7-4-12-25-16)26-15-6-3-5-14-13(15)8-9-18(24-2)19(14)27-28(21,22)23/h3-9,12,17,20H,10-11H2,1-2H3,(H,21,22,23)
InChIKey
BIOIJFFUDCEYJH-UHFFFAOYSA-N
Compound name
[5-[1-(furan-2-yl)-3-(methylamino)propoxy]-2-methoxynaphthalen-1-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

407.10388 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.11116 191.7
[M+Na]+ 430.09310 199.0
[M-H]- 406.09660 199.3
[M+NH4]+ 425.13770 203.2
[M+K]+ 446.06704 197.5
[M+H-H2O]+ 390.10114 184.6
[M+HCOO]- 452.10208 209.1
[M+CH3COO]- 466.11773 218.9
[M+Na-2H]- 428.07855 196.1
[M]+ 407.10333 202.4
[M]- 407.10443 202.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.