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 266.5
[M+Na]+ 659.41427 264.6
[M-H]- 635.41777 267.4
[M+NH4]+ 654.45887 262.9
[M+K]+ 675.38821 258.6
[M+H-H2O]+ 619.42231 249.9
[M+HCOO]- 681.42325 261.5
[M+CH3COO]- 695.43890 273.3
[M+Na-2H]- 657.39972 256.4
[M]+ 636.42450 263.0
[M]- 636.42560 263.0
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.