CID 3035144

26987-99-5

Structural Information

Molecular Formula
C32H46N2O5
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(C)O)OC)OC)OC)OC
InChI
InChI=1S/C32H46N2O5/c1-7-21-19-34-11-9-23-15-30(37-4)32(39-6)17-26(23)28(34)13-24(21)12-27-25-16-31(38-5)29(36-3)14-22(25)8-10-33(27)18-20(2)35/h14-17,20-21,24,27-28,35H,7-13,18-19H2,1-6H3/t20?,21-,24-,27+,28-/m0/s1
InChIKey
NZTLGTJVBWTMQT-IRXVJEBJSA-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]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.3407 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.34798 239.8
[M+Na]+ 561.32992 241.6
[M-H]- 537.33342 242.1
[M+NH4]+ 556.37452 244.1
[M+K]+ 577.30386 236.8
[M+H-H2O]+ 521.33796 226.9
[M+HCOO]- 583.33890 242.7
[M+CH3COO]- 597.35455 255.9
[M+Na-2H]- 559.31537 233.6
[M]+ 538.34015 240.7
[M]- 538.34125 240.7
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.