28798-16-5 (C20H30NO3)

Structural Information

Molecular Formula

SMILES

CC[N+]1(CC[C@H]2CC[C@H](C[C@H]2C1)OC(=O)C3=CC=C(C=C3)OC)C

InChI

InChI=1S/C20H30NO3/c1-4-21(2)12-11-15-5-10-19(13-17(15)14-21)24-20(22)16-6-8-18(23-3)9-7-16/h6-9,15,17,19H,4-5,10-14H2,1-3H3/q+1/t15-,17+,19-,21?/m1/s1

InChIKey

AFCLQCUKYPNJMI-STZTYOSSSA-N

Compound name

[(4aR,7R,8aR)-2-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-7-yl] 4-methoxybenzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	333.229836	182.9
[M+Na]+	355.211778	186.2
[M-H]-	331.215284	187.5
[M+NH4]+	350.256383	197.8
[M+K]+	371.185718	177.3
[M+H-H2O]+	315.219820	176.6
[M+HCOO]-	377.220761	195.5
[M+CH3COO]-	391.236411	203.6
[M+Na-2H]-	353.197226	185.8
[M]+	332.22201142	178.5
[M]-	332.22310858	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.229836

182.9

[M+Na]+

355.211778

186.2

[M-H]-

331.215284

187.5

[M+NH4]+

350.256383

197.8

[M+K]+

371.185718

177.3

[M+H-H2O]+

315.219820

176.6

[M+HCOO]-

377.220761

195.5

[M+CH3COO]-

391.236411

203.6

[M+Na-2H]-

353.197226

185.8

[M]+

332.22201142

178.5

[M]-

332.22310858

178.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

28798-16-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe