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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	408.111156	191.7
[M+Na]+	430.093098	199.0
[M-H]-	406.096604	199.3
[M+NH4]+	425.137703	203.2
[M+K]+	446.067038	197.5
[M+H-H2O]+	390.101140	184.6
[M+HCOO]-	452.102081	209.1
[M+CH3COO]-	466.117731	218.9
[M+Na-2H]-	428.078546	196.1
[M]+	407.10333142	202.4
[M]-	407.10442858	202.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.