CID 457673

Emetine der.

Structural Information

Molecular Formula
C45H58N4O7
SMILES
CCC1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4C(=O)[C@H](CC6=CNC7=CC=CC=C76)NC(=O)OC(C)(C)C)OC)OC)OC)OC
InChI
InChI=1S/C45H58N4O7/c1-9-27-26-48-16-14-28-21-39(52-5)41(54-7)23-33(28)37(48)19-30(27)20-38-34-24-42(55-8)40(53-6)22-29(34)15-17-49(38)43(50)36(47-44(51)56-45(2,3)4)18-31-25-46-35-13-11-10-12-32(31)35/h10-13,21-25,27,30,36-38,46H,9,14-20,26H2,1-8H3,(H,47,51)/t27?,30-,36+,37+,38-/m1/s1
InChIKey
DUEWLUKXNJMYIL-WLAMVKGLSA-N
Compound name
tert-butyl N-[(2S)-1-[(1R)-1-[[(2R,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-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.43054 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.43782 285.3
[M+Na]+ 789.41976 282.0
[M-H]- 765.42326 289.7
[M+NH4]+ 784.46436 279.9
[M+K]+ 805.39370 279.1
[M+H-H2O]+ 749.42780 271.4
[M+HCOO]- 811.42874 282.9
[M+CH3COO]- 825.44439 296.5
[M+Na-2H]- 787.40521 277.6
[M]+ 766.42999 287.6
[M]- 766.43109 287.6
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.