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 270.6
[M+Na]+ 700.34878 271.4
[M-H]- 676.35228 275.2
[M+NH4]+ 695.39338 269.4
[M+K]+ 716.32272 265.5
[M+H-H2O]+ 660.35682 255.8
[M+HCOO]- 722.35776 268.7
[M+CH3COO]- 736.37341 282.1
[M+Na-2H]- 698.33423 262.6
[M]+ 677.35901 273.7
[M]- 677.36011 273.7
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.