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]+ 344.131476 179.2
[M+Na]+ 366.113418 186.9
[M-H]- 342.116924 186.0
[M+NH4]+ 361.158023 195.2
[M+K]+ 382.087358 182.0
[M+H-H2O]+ 326.121460 172.1
[M+HCOO]- 388.122401 198.0
[M+CH3COO]- 402.138051 210.7
[M+Na-2H]- 364.098866 180.8
[M]+ 343.12365142 185.8
[M]- 343.12474858 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.