CID 487623

O,n-tribenzyl-1-propyl-3,4-dihydroisoquinolinium

Structural Information

Molecular Formula
C33H34NO2
SMILES
CCCC1=[N+](CCC2=CC(=C(C=C21)OCC3=CC=CC=C3)OCC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C33H34NO2/c1-2-12-31-30-22-33(36-25-28-17-10-5-11-18-28)32(35-24-27-15-8-4-9-16-27)21-29(30)19-20-34(31)23-26-13-6-3-7-14-26/h3-11,13-18,21-22H,2,12,19-20,23-25H2,1H3/q+1
InChIKey
MIGQRMCQUOZXKZ-UHFFFAOYSA-N
Compound name
2-benzyl-6,7-bis(phenylmethoxy)-1-propyl-3,4-dihydroisoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.25894 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.26622 231.0
[M+Na]+ 499.24816 234.1
[M-H]- 475.25166 241.0
[M+NH4]+ 494.29276 236.2
[M+K]+ 515.22210 220.3
[M+H-H2O]+ 459.25620 218.6
[M+HCOO]- 521.25714 246.9
[M+CH3COO]- 535.27279 232.8
[M+Na-2H]- 497.23361 233.5
[M]+ 476.25839 230.6
[M]- 476.25949 230.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.