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 232.6
[M+Na]+ 515.33700 231.9
[M-H]- 491.34050 236.2
[M+NH4]+ 510.38160 241.8
[M+K]+ 531.31094 219.4
[M+H-H2O]+ 475.34504 224.5
[M+HCOO]- 537.34598 241.5
[M+CH3COO]- 551.36163 233.4
[M+Na-2H]- 513.32245 228.9
[M]+ 492.34723 231.0
[M]- 492.34833 231.0
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.