CID 3038320

Emetine, 2'-(3-(furfurylthio)-2-hydroxypropyl)-, dihydrochloride

Structural Information

Molecular Formula
C37H50N2O6S
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(CSCC6=CC=CO6)O)OC)OC)OC)OC
InChI
InChI=1S/C37H50N2O6S/c1-6-24-20-38-11-9-25-16-34(41-2)36(43-4)18-30(25)32(38)14-27(24)15-33-31-19-37(44-5)35(42-3)17-26(31)10-12-39(33)21-28(40)22-46-23-29-8-7-13-45-29/h7-8,13,16-19,24,27-28,32-33,40H,6,9-12,14-15,20-23H2,1-5H3/t24-,27+,28?,32-,33+/m0/s1
InChIKey
PXGKEFJXOZRFSN-SWSLIGMLSA-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-(furan-2-ylmethylsulfanyl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.3389 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.34618 258.6
[M+Na]+ 673.32812 258.9
[M-H]- 649.33162 264.2
[M+NH4]+ 668.37272 259.0
[M+K]+ 689.30206 255.1
[M+H-H2O]+ 633.33616 247.3
[M+HCOO]- 695.33710 257.4
[M+CH3COO]- 709.35275 260.1
[M+Na-2H]- 671.31357 250.2
[M]+ 650.33835 264.1
[M]- 650.33945 264.1
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.