CID 213734

Emetine, 2'-(3-((2-ethylhexyl)oxy)-2-hydroxypropyl)-, dihydrochloride

Structural Information

Molecular Formula
C40H62N2O6
SMILES
CCCCC(CC)COCC(CN1CCC2=CC(=C(C=C2[C@H]1C[C@H]3C[C@H]4C5=CC(=C(C=C5CCN4C[C@@H]3CC)OC)OC)OC)OC)O
InChI
InChI=1S/C40H62N2O6/c1-8-11-12-27(9-2)25-48-26-32(43)24-42-16-14-30-20-38(45-5)40(47-7)22-34(30)36(42)18-31-17-35-33-21-39(46-6)37(44-4)19-29(33)13-15-41(35)23-28(31)10-3/h19-22,27-28,31-32,35-36,43H,8-18,23-26H2,1-7H3/t27?,28-,31+,32?,35-,36+/m0/s1
InChIKey
TUPYBWQQARUHCV-LGYLOVEYSA-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-(2-ethylhexoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.4608 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.46808 274.0
[M+Na]+ 689.45002 271.1
[M-H]- 665.45352 274.3
[M+NH4]+ 684.49462 272.4
[M+K]+ 705.42396 266.7
[M+H-H2O]+ 649.45806 259.8
[M+HCOO]- 711.45900 272.9
[M+CH3COO]- 725.47465 280.6
[M+Na-2H]- 687.43547 263.3
[M]+ 666.46025 277.9
[M]- 666.46135 277.9
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.