CID 208026

Emetine, 2'-(2-hydroxy-3-(4-methyl-1-piperazinyl)propyl)-, tetrahydrochloride

Structural Information

Molecular Formula
C37H56N4O5
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(CN6CCN(CC6)C)O)OC)OC)OC)OC
InChI
InChI=1S/C37H56N4O5/c1-7-25-22-40-10-8-26-18-34(43-3)36(45-5)20-30(26)32(40)16-28(25)17-33-31-21-37(46-6)35(44-4)19-27(31)9-11-41(33)24-29(42)23-39-14-12-38(2)13-15-39/h18-21,25,28-29,32-33,42H,7-17,22-24H2,1-6H3/t25-,28+,29?,32-,33+/m0/s1
InChIKey
XMNQQWSYFUGCLI-NJKUPQJMSA-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-methylpiperazin-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.42505 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.43233 267.5
[M+Na]+ 659.41427 278.1
[M+NH4]+ 654.45887 271.7
[M+K]+ 675.38821 269.7
[M-H]- 635.41777 271.6
[M+Na-2H]- 657.39972 265.7
[M]+ 636.42450 270.0
[M]- 636.42560 270.0
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.