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 182.9
[M+Na]+ 355.21178 186.2
[M-H]- 331.21528 187.5
[M+NH4]+ 350.25638 197.8
[M+K]+ 371.18572 177.3
[M+H-H2O]+ 315.21982 176.6
[M+HCOO]- 377.22076 195.5
[M+CH3COO]- 391.23641 203.6
[M+Na-2H]- 353.19723 185.8
[M]+ 332.22201 178.5
[M]- 332.22311 178.5
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.