CID 3038151

Dtxsid30953070

Structural Information

Molecular Formula
C39H52ClN3O5
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(CNC6=C(C=CC=C6Cl)C)O)OC)OC)OC)OC
InChI
InChI=1S/C39H52ClN3O5/c1-7-25-22-42-13-11-26-17-35(45-3)37(47-5)19-30(26)33(42)15-28(25)16-34-31-20-38(48-6)36(46-4)18-27(31)12-14-43(34)23-29(44)21-41-39-24(2)9-8-10-32(39)40/h8-10,17-20,25,28-29,33-34,41,44H,7,11-16,21-23H2,1-6H3/t25-,28+,29?,33-,34+/m0/s1
InChIKey
XDQNFGIMOMHIBT-XQXVXQOGSA-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-(2-chloro-6-methylanilino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.35956 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.36684 274.0
[M+Na]+ 700.34878 287.4
[M+NH4]+ 695.39338 279.5
[M+K]+ 716.32272 276.9
[M-H]- 676.35228 280.7
[M+Na-2H]- 698.33423 274.9
[M]+ 677.35901 278.1
[M]- 677.36011 278.1
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.