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 244.1
[M+Na]+ 575.34552 245.3
[M-H]- 551.34902 246.1
[M+NH4]+ 570.39012 247.7
[M+K]+ 591.31946 240.3
[M+H-H2O]+ 535.35356 230.9
[M+HCOO]- 597.35450 246.5
[M+CH3COO]- 611.37015 258.6
[M+Na-2H]- 573.33097 237.3
[M]+ 552.35575 245.2
[M]- 552.35685 245.2
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.