CID 71301184

8-(p-pentylbenzyl)tropinium bromide benzoate

Structural Information

Molecular Formula
C27H36NO2
SMILES
CCCCCC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C27H36NO2/c1-3-4-6-9-21-12-14-22(15-13-21)20-28(2)24-16-17-25(28)19-26(18-24)30-27(29)23-10-7-5-8-11-23/h5,7-8,10-15,24-26H,3-4,6,9,16-20H2,1-2H3/q+1/t24-,25+,26?,28?
InChIKey
MEMQYELWGMBWHN-QNBWZUNJSA-N
Compound name
[(1S,5R)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.2746 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.28188 203.5
[M+Na]+ 429.26382 217.8
[M+NH4]+ 424.30842 214.5
[M+K]+ 445.23776 208.2
[M-H]- 405.26732 210.3
[M+Na-2H]- 427.24927 210.8
[M]+ 406.27405 208.1
[M]- 406.27515 208.1
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.