CID 3050611

(+-)-aza-3-emetine, 3hcl, 1.5h20 [french]

Structural Information

Molecular Formula
C28H39N3O4
SMILES
CCN1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
InChI
InChI=1S/C28H39N3O4/c1-6-30-17-31-10-8-19-12-26(33-3)28(35-5)16-22(19)24(31)14-20(30)13-23-21-15-27(34-4)25(32-2)11-18(21)7-9-29-23/h11-12,15-16,20,23-24,29H,6-10,13-14,17H2,1-5H3
InChIKey
TYQKNWWXGGKOKA-UHFFFAOYSA-N
Compound name
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-1,2,4,6,7,11b-hexahydropyrimido[6,1-a]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.29407 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.30135 225.8
[M+Na]+ 504.28329 238.8
[M+NH4]+ 499.32789 232.3
[M+K]+ 520.25723 230.0
[M-H]- 480.28679 229.4
[M+Na-2H]- 502.26874 226.6
[M]+ 481.29352 228.6
[M]- 481.29462 228.6
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.