CID 3035146

26988-03-4

Structural Information

Molecular Formula
C34H50N2O6
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4CC(COCC)O)OC)OC)OC)OC
InChI
InChI=1S/C34H50N2O6/c1-7-22-19-35-11-9-23-15-31(38-3)33(40-5)17-27(23)29(35)13-25(22)14-30-28-18-34(41-6)32(39-4)16-24(28)10-12-36(30)20-26(37)21-42-8-2/h15-18,22,25-26,29-30,37H,7-14,19-21H2,1-6H3/t22-,25+,26?,29-,30+/m0/s1
InChIKey
YBYYNXVBUVQJHA-LNOSVOLKSA-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-ethoxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.3669 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.37418 250.1
[M+Na]+ 605.35612 250.5
[M-H]- 581.35962 251.9
[M+NH4]+ 600.40072 252.3
[M+K]+ 621.33006 246.3
[M+H-H2O]+ 565.36416 236.6
[M+HCOO]- 627.36510 252.3
[M+CH3COO]- 641.38075 263.5
[M+Na-2H]- 603.34157 243.3
[M]+ 582.36635 253.0
[M]- 582.36745 253.0
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.