CID 71301041

8-(p-butylbenzyl)tropinium bromide benzoate

Structural Information

Molecular Formula
C26H34NO2
SMILES
CCCCC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C26H34NO2/c1-3-4-8-20-11-13-21(14-12-20)19-27(2)23-15-16-24(27)18-25(17-23)29-26(28)22-9-6-5-7-10-22/h5-7,9-14,23-25H,3-4,8,15-19H2,1-2H3/q+1/t23-,24+,25?,27?
InChIKey
DQPJDEJVHUURLQ-XRNSRTRQSA-N
Compound name
[(1S,5R)-8-[(4-butylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.25894 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.26622 203.2
[M+Na]+ 415.24816 206.4
[M-H]- 391.25166 209.5
[M+NH4]+ 410.29276 217.7
[M+K]+ 431.22210 194.6
[M+H-H2O]+ 375.25620 195.7
[M+HCOO]- 437.25714 216.9
[M+CH3COO]- 451.27279 215.8
[M+Na-2H]- 413.23361 203.8
[M]+ 392.25839 200.8
[M]- 392.25949 200.8
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.