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 176.1
[M+Na]+ 341.19612 189.9
[M+NH4]+ 336.24072 186.9
[M+K]+ 357.17006 181.2
[M-H]- 317.19962 181.6
[M+Na-2H]- 339.18157 183.3
[M]+ 318.20635 180.1
[M]- 318.20745 180.1
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.