CID 20605

Benzoic acid, 3,4,5-trimethoxy-, 1,2,3,4-tetrahydro-2-ethyl-5-isoquinolyl ester, hydrobromide

Structural Information

Molecular Formula
C21H25NO5
SMILES
CCN1CCC2=C(C1)C=CC=C2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C21H25NO5/c1-5-22-10-9-16-14(13-22)7-6-8-17(16)27-21(23)15-11-18(24-2)20(26-4)19(12-15)25-3/h6-8,11-12H,5,9-10,13H2,1-4H3
InChIKey
OKAIAQTVPGOLCE-UHFFFAOYSA-N
Compound name
(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl) 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.17328 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.180556 188.6
[M+Na]+ 394.162498 195.2
[M-H]- 370.166004 194.4
[M+NH4]+ 389.207103 200.4
[M+K]+ 410.136438 192.6
[M+H-H2O]+ 354.170540 178.7
[M+HCOO]- 416.171481 206.0
[M+CH3COO]- 430.187131 219.7
[M+Na-2H]- 392.147946 189.5
[M]+ 371.17273142 194.0
[M]- 371.17382858 194.0
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.