CID 20609

Benzoic acid, 3,4,5-trimethoxy-, 2-ethyldecahydro-5-isoquinolyl ester, hydrobromide

Structural Information

Molecular Formula
C21H31NO5
SMILES
CCN1CCC2C(C1)CCCC2OC(=O)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C21H31NO5/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/h11-12,14,16-17H,5-10,13H2,1-4H3
InChIKey
IHSFKGQWZWTYTL-UHFFFAOYSA-N
Compound name
(2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl) 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.2202 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.22748 191.6
[M+Na]+ 400.20942 195.2
[M-H]- 376.21292 196.2
[M+NH4]+ 395.25402 203.0
[M+K]+ 416.18336 193.2
[M+H-H2O]+ 360.21746 182.1
[M+HCOO]- 422.21840 204.7
[M+CH3COO]- 436.23405 220.9
[M+Na-2H]- 398.19487 189.7
[M]+ 377.21965 192.8
[M]- 377.22075 192.8
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

patents stripe