CID 20605

5-(3,4,5-trimethoxybenzoyloxy)-2-ethyl-1,2,3,4-tetrahydro-isoquinoline 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]+ 372.18056 188.6
[M+Na]+ 394.16250 195.2
[M-H]- 370.16600 194.4
[M+NH4]+ 389.20710 200.4
[M+K]+ 410.13644 192.6
[M+H-H2O]+ 354.17054 178.7
[M+HCOO]- 416.17148 206.0
[M+CH3COO]- 430.18713 219.7
[M+Na-2H]- 392.14795 189.5
[M]+ 371.17273 194.0
[M]- 371.17383 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.