CID 206863

28798-20-1

Structural Information

Molecular Formula
C19H28NO3
SMILES
C[N+]1(CC[C@@H]2CC[C@@H](C[C@@H]2C1)OC(=O)C3=CC=C(C=C3)OC)C
InChI
InChI=1S/C19H28NO3/c1-20(2)11-10-14-4-9-18(12-16(14)13-20)23-19(21)15-5-7-17(22-3)8-6-15/h5-8,14,16,18H,4,9-13H2,1-3H3/q+1/t14-,16+,18-/m0/s1
InChIKey
YOJIOAQNBHJUPH-LESCRADOSA-N
Compound name
[(4aS,7S,8aS)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-7-yl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.2069 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.214176 178.3
[M+Na]+ 341.196118 182.1
[M-H]- 317.199624 183.2
[M+NH4]+ 336.240723 193.8
[M+K]+ 357.170058 173.4
[M+H-H2O]+ 301.204160 172.2
[M+HCOO]- 363.205101 191.3
[M+CH3COO]- 377.220751 200.6
[M+Na-2H]- 339.181566 181.7
[M]+ 318.20635142 173.6
[M]- 318.20744858 173.6
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.