CID 3035169

Emetine, 2'-(2-hydroxy-3-(p-(methylthio)phenoxy)propyl)-, dihydrochloride

Structural Information

Molecular Formula
C39H52N2O6S
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(COC6=CC=C(C=C6)SC)O)OC)OC)OC)OC
InChI
InChI=1S/C39H52N2O6S/c1-7-25-22-40-14-12-26-18-36(43-2)38(45-4)20-32(26)34(40)16-28(25)17-35-33-21-39(46-5)37(44-3)19-27(33)13-15-41(35)23-29(42)24-47-30-8-10-31(48-6)11-9-30/h8-11,18-21,25,28-29,34-35,42H,7,12-17,22-24H2,1-6H3/t25-,28+,29?,34-,35+/m0/s1
InChIKey
GTBBWZZRGKJWBI-KFYFQWBFSA-N
Compound name
1-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-methylsulfanylphenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.3546 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.36188 267.9
[M+Na]+ 699.34382 280.2
[M+NH4]+ 694.38842 273.4
[M+K]+ 715.31776 269.0
[M-H]- 675.34732 273.7
[M+Na-2H]- 697.32927 269.6
[M]+ 676.35405 271.8
[M]- 676.35515 271.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.