CID 3038317

Emetine, 2'-(3-((((3,4-dimethoxyphenyl)carbamoyl)methyl)thio)-2-hydroxypropyl)-, 2hcl

Structural Information

Molecular Formula
C42H57N3O8S
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(CSCC(=O)NC6=CC(=C(C=C6)OC)OC)O)OC)OC)OC)OC
InChI
InChI=1S/C42H57N3O8S/c1-8-26-22-44-13-11-27-17-37(49-3)40(52-6)20-32(27)34(44)15-29(26)16-35-33-21-41(53-7)38(50-4)18-28(33)12-14-45(35)23-31(46)24-54-25-42(47)43-30-9-10-36(48-2)39(19-30)51-5/h9-10,17-21,26,29,31,34-35,46H,8,11-16,22-25H2,1-7H3,(H,43,47)/t26-,29+,31?,34-,35+/m0/s1
InChIKey
CDXSCWARVBPMBB-OKOMRKIZSA-N
Compound name
2-[3-[(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]-2-hydroxypropyl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.38666 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.39394 279.1
[M+Na]+ 786.37588 275.4
[M-H]- 762.37938 282.1
[M+NH4]+ 781.42048 273.1
[M+K]+ 802.34982 273.2
[M+H-H2O]+ 746.38392 265.0
[M+HCOO]- 808.38486 275.6
[M+CH3COO]- 822.40051 296.2
[M+Na-2H]- 784.36133 272.3
[M]+ 763.38611 285.7
[M]- 763.38721 285.7
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.