CID 71301054

8-(p-tert-butylbenzyl)tropinium bromide benzoate

Structural Information

Molecular Formula
C26H34NO2
SMILES
CC(C)(C)C1=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/c1-26(2,3)21-12-10-19(11-13-21)18-27(4)22-14-15-23(27)17-24(16-22)29-25(28)20-8-6-5-7-9-20/h5-13,22-24H,14-18H2,1-4H3/q+1/t22-,23+,24?,27?
InChIKey
SWABBVTUHRKGIE-DYVGFYMHSA-N
Compound name
[(1S,5R)-8-[(4-tert-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

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.26622 202.7
[M+Na]+ 415.24816 206.4
[M-H]- 391.25166 209.4
[M+NH4]+ 410.29276 217.5
[M+K]+ 431.22210 195.3
[M+H-H2O]+ 375.25620 196.2
[M+HCOO]- 437.25714 214.8
[M+CH3COO]- 451.27279 215.5
[M+Na-2H]- 413.23361 204.8
[M]+ 392.25839 199.8
[M]- 392.25949 199.8
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.