CID 199311

8-(p-ethylbenzyl)atropinium bromide

Structural Information

Molecular Formula
C26H34NO3
SMILES
CCC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C
InChI
InChI=1S/C26H34NO3/c1-3-19-9-11-20(12-10-19)17-27(2)22-13-14-23(27)16-24(15-22)30-26(29)25(18-28)21-7-5-4-6-8-21/h4-12,22-25,28H,3,13-18H2,1-2H3/q+1
InChIKey
KHMVDAQOHAKFPE-UHFFFAOYSA-N
Compound name
[8-[(4-ethylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.25388 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.26116 205.8
[M+Na]+ 431.24310 207.9
[M-H]- 407.24660 210.8
[M+NH4]+ 426.28770 218.7
[M+K]+ 447.21704 196.7
[M+H-H2O]+ 391.25114 198.9
[M+HCOO]- 453.25208 217.0
[M+CH3COO]- 467.26773 216.1
[M+Na-2H]- 429.22855 205.3
[M]+ 408.25333 202.4
[M]- 408.25443 202.4
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.