CID 199679

8-(p-octylbenzyl)atropinium bromide

Structural Information

Molecular Formula
C32H46NO3
SMILES
CCCCCCCCC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C
InChI
InChI=1S/C32H46NO3/c1-3-4-5-6-7-9-12-25-15-17-26(18-16-25)23-33(2)28-19-20-29(33)22-30(21-28)36-32(35)31(24-34)27-13-10-8-11-14-27/h8,10-11,13-18,28-31,34H,3-7,9,12,19-24H2,1-2H3/q+1
InChIKey
FKEVMGTZODGSRX-UHFFFAOYSA-N
Compound name
[8-methyl-8-[(4-octylphenyl)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

492.34778 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.35506 228.1
[M+Na]+ 515.33700 239.8
[M+NH4]+ 510.38160 237.0
[M+K]+ 531.31094 230.7
[M-H]- 491.34050 233.4
[M+Na-2H]- 513.32245 232.7
[M]+ 492.34723 231.6
[M]- 492.34833 231.6
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.