CID 491084

6,7-dibenzyloxy-1-ethyl-2-methyl-isoquinolin-2-ium

Structural Information

Molecular Formula
C26H26NO2
SMILES
CCC1=[N+](C=CC2=CC(=C(C=C21)OCC3=CC=CC=C3)OCC4=CC=CC=C4)C
InChI
InChI=1S/C26H26NO2/c1-3-24-23-17-26(29-19-21-12-8-5-9-13-21)25(16-22(23)14-15-27(24)2)28-18-20-10-6-4-7-11-20/h4-17H,3,18-19H2,1-2H3/q+1
InChIKey
OOXOZFMIPSJQPN-UHFFFAOYSA-N
Compound name
1-ethyl-2-methyl-6,7-bis(phenylmethoxy)isoquinolin-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.19635 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.20363 202.7
[M+Na]+ 407.18557 209.3
[M-H]- 383.18907 211.5
[M+NH4]+ 402.23017 213.0
[M+K]+ 423.15951 197.1
[M+H-H2O]+ 367.19361 193.2
[M+HCOO]- 429.19455 221.9
[M+CH3COO]- 443.21020 216.2
[M+Na-2H]- 405.17102 208.2
[M]+ 384.19580 204.8
[M]- 384.19690 204.8
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.