CID 10219

Emetine

Structural Information

Molecular Formula
C29H40N2O4
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
InChI
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
InChIKey
AUVVAXYIELKVAI-CKBKHPSWSA-N
Compound name
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2017
References

37209
Patents

480.2988 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.30608 224.8
[M+Na]+ 503.28802 237.8
[M+NH4]+ 498.33262 232.0
[M+K]+ 519.26196 228.6
[M-H]- 479.29152 229.2
[M+Na-2H]- 501.27347 226.0
[M]+ 480.29825 227.9
[M]- 480.29935 227.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe