CID 206855

28798-16-5

Structural Information

Molecular Formula
C20H30NO3
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.22256 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.22984 180.6
[M+Na]+ 355.21178 194.2
[M+NH4]+ 350.25638 191.2
[M+K]+ 371.18572 185.2
[M-H]- 331.21528 186.1
[M+Na-2H]- 353.19723 187.5
[M]+ 332.22201 184.6
[M]- 332.22311 184.6
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.