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]+ 319.21418 178.3
[M+Na]+ 341.19612 182.1
[M-H]- 317.19962 183.2
[M+NH4]+ 336.24072 193.8
[M+K]+ 357.17006 173.4
[M+H-H2O]+ 301.20416 172.2
[M+HCOO]- 363.20510 191.3
[M+CH3COO]- 377.22075 200.6
[M+Na-2H]- 339.18157 181.7
[M]+ 318.20635 173.6
[M]- 318.20745 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.