CID 3035168

26987-94-0

Structural Information

Molecular Formula
C33H48N2O5
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(CC)O)OC)OC)OC)OC
InChI
InChI=1S/C33H48N2O5/c1-7-21-19-34-11-9-22-15-30(37-3)32(39-5)17-26(22)28(34)13-24(21)14-29-27-18-33(40-6)31(38-4)16-23(27)10-12-35(29)20-25(36)8-2/h15-18,21,24-25,28-29,36H,7-14,19-20H2,1-6H3/t21-,24+,25?,28-,29+/m0/s1
InChIKey
BZTIOVDGDDHVJB-NMERDMRJSA-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]butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.3563 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.36358 244.0
[M+Na]+ 575.34552 255.5
[M+NH4]+ 570.39012 249.7
[M+K]+ 591.31946 247.0
[M-H]- 551.34902 247.6
[M+Na-2H]- 573.33097 243.2
[M]+ 552.35575 246.6
[M]- 552.35685 246.6
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.