CID 29981679

5-hydroxy-6-methoxy duloxetine

Structural Information

Molecular Formula
C19H21NO3S
SMILES
CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=C2C=CC(=C3O)OC
InChI
InChI=1S/C19H21NO3S/c1-20-11-10-16(18-7-4-12-24-18)23-15-6-3-5-14-13(15)8-9-17(22-2)19(14)21/h3-9,12,16,20-21H,10-11H2,1-2H3/t16-/m0/s1
InChIKey
MHWRJCBZOCBFBD-INIZCTEOSA-N
Compound name
2-methoxy-5-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1242 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13148 179.2
[M+Na]+ 366.11342 191.9
[M+NH4]+ 361.15802 187.7
[M+K]+ 382.08736 184.1
[M-H]- 342.11692 183.9
[M+Na-2H]- 364.09887 186.2
[M]+ 343.12365 182.9
[M]- 343.12475 182.9
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.