CID 3060881

8-(p-(2-ethylbutyl)benzyl)atropinium bromide

Structural Information

Molecular Formula
C30H42NO3
SMILES
CCC(CC)CC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C
InChI
InChI=1S/C30H42NO3/c1-4-22(5-2)17-23-11-13-24(14-12-23)20-31(3)26-15-16-27(31)19-28(18-26)34-30(33)29(21-32)25-9-7-6-8-10-25/h6-14,22,26-29,32H,4-5,15-21H2,1-3H3/q+1
InChIKey
UKOZSNRTMHHTDJ-UHFFFAOYSA-N
Compound name
[8-[[4-(2-ethylbutyl)phenyl]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

464.31647 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32375 218.2
[M+Na]+ 487.30569 229.9
[M+NH4]+ 482.35029 227.4
[M+K]+ 503.27963 222.2
[M-H]- 463.30919 223.4
[M+Na-2H]- 485.29114 223.1
[M]+ 464.31592 221.7
[M]- 464.31702 221.7
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.