CID 462516

1-[imidazol-1-yl-(3,4,5-trimethoxyphenyl)methyl]isoquinoline

Structural Information

Molecular Formula
C22H21N3O3
SMILES
COC1=CC(=CC(=C1OC)OC)C(C2=NC=CC3=CC=CC=C32)N4C=CN=C4
InChI
InChI=1S/C22H21N3O3/c1-26-18-12-16(13-19(27-2)22(18)28-3)21(25-11-10-23-14-25)20-17-7-5-4-6-15(17)8-9-24-20/h4-14,21H,1-3H3
InChIKey
LVCXCYVRNITOGJ-UHFFFAOYSA-N
Compound name
1-[imidazol-1-yl-(3,4,5-trimethoxyphenyl)methyl]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.1583 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16558 190.5
[M+Na]+ 398.14752 199.7
[M-H]- 374.15102 198.0
[M+NH4]+ 393.19212 200.7
[M+K]+ 414.12146 194.4
[M+H-H2O]+ 358.15556 178.8
[M+HCOO]- 420.15650 210.5
[M+CH3COO]- 434.17215 200.7
[M+Na-2H]- 396.13297 193.5
[M]+ 375.15775 196.8
[M]- 375.15885 196.8
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.