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
2
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 186.9
[M-H]- 342.11692 186.0
[M+NH4]+ 361.15802 195.2
[M+K]+ 382.08736 182.0
[M+H-H2O]+ 326.12146 172.1
[M+HCOO]- 388.12240 198.0
[M+CH3COO]- 402.13805 210.7
[M+Na-2H]- 364.09887 180.8
[M]+ 343.12365 185.8
[M]- 343.12475 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

literature stripe

Patent stripe

No patent data available for this compound.