CID 487637

Isoquinolinium, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2,3-dimethyl-

Structural Information

Molecular Formula
C26H34NO4
SMILES
CCOC1=C(C=C(C=C1)CC2=[N+](C(=CC3=CC(=C(C=C32)OCC)OCC)C)C)OCC
InChI
InChI=1S/C26H34NO4/c1-7-28-23-12-11-19(15-24(23)29-8-2)14-22-21-17-26(31-10-4)25(30-9-3)16-20(21)13-18(5)27(22)6/h11-13,15-17H,7-10,14H2,1-6H3/q+1
InChIKey
PFAHCJYZPOJLIM-UHFFFAOYSA-N
Compound name
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-2,3-dimethylisoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.24878 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.25606 212.8
[M+Na]+ 447.23800 220.6
[M-H]- 423.24150 219.3
[M+NH4]+ 442.28260 223.0
[M+K]+ 463.21194 210.6
[M+H-H2O]+ 407.24604 204.6
[M+HCOO]- 469.24698 231.2
[M+CH3COO]- 483.26263 227.6
[M+Na-2H]- 445.22345 214.5
[M]+ 424.24823 221.9
[M]- 424.24933 221.9
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.