CID 71301062

8-(p-isopropylbenzyl)tropinium bromide benzoate

Structural Information

Molecular Formula
C25H32NO2
SMILES
CC(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/C25H32NO2/c1-18(2)20-11-9-19(10-12-20)17-26(3)22-13-14-23(26)16-24(15-22)28-25(27)21-7-5-4-6-8-21/h4-12,18,22-24H,13-17H2,1-3H3/q+1/t22-,23+,24?,26?
InChIKey
FVBVVBZHLYKKSA-ZXESVQPNSA-N
Compound name
[(1R,5S)-8-methyl-8-[(4-propan-2-ylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.24332 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.25060 198.2
[M+Na]+ 401.23254 201.5
[M-H]- 377.23604 204.9
[M+NH4]+ 396.27714 213.2
[M+K]+ 417.20648 190.5
[M+H-H2O]+ 361.24058 191.3
[M+HCOO]- 423.24152 211.2
[M+CH3COO]- 437.25717 213.6
[M+Na-2H]- 399.21799 198.4
[M]+ 378.24277 194.9
[M]- 378.24387 194.9
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.