CID 213738

Emetine, 2'-(3-(sec-butylthio)-2-hydroxypropyl)-, dihydrochloride

Structural Information

Molecular Formula
C36H54N2O5S
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(CSC(C)CC)O)OC)OC)OC)OC
InChI
InChI=1S/C36H54N2O5S/c1-8-23(3)44-22-28(39)21-38-13-11-26-17-34(41-5)36(43-7)19-30(26)32(38)15-27-14-31-29-18-35(42-6)33(40-4)16-25(29)10-12-37(31)20-24(27)9-2/h16-19,23-24,27-28,31-32,39H,8-15,20-22H2,1-7H3/t23?,24-,27+,28?,31-,32+/m0/s1
InChIKey
BUXPMDCXPTZYKK-KHGHPXEJSA-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-butan-2-ylsulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.37537 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.38265 255.1
[M+Na]+ 649.36459 254.0
[M-H]- 625.36809 255.8
[M+NH4]+ 644.40919 256.1
[M+K]+ 665.33853 249.2
[M+H-H2O]+ 609.37263 243.3
[M+HCOO]- 671.37357 251.2
[M+CH3COO]- 685.38922 270.6
[M+Na-2H]- 647.35004 246.6
[M]+ 626.37482 259.4
[M]- 626.37592 259.4
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.