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 223.3
[M+Na]+ 487.30569 223.2
[M-H]- 463.30919 227.4
[M+NH4]+ 482.35029 233.7
[M+K]+ 503.27963 211.8
[M+H-H2O]+ 447.31373 216.0
[M+HCOO]- 509.31467 232.0
[M+CH3COO]- 523.33032 228.4
[M+Na-2H]- 485.29114 219.7
[M]+ 464.31592 220.5
[M]- 464.31702 220.5
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.