CID 3048749

4-phenyl-benzyl(dl-mandelyl-tropinium)bromide

Structural Information

Molecular Formula
C29H32NO3
SMILES
C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)CC4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H32NO3/c1-30(20-21-12-14-23(15-13-21)22-8-4-2-5-9-22)25-16-17-26(30)19-27(18-25)33-29(32)28(31)24-10-6-3-7-11-24/h2-15,25-28,31H,16-20H2,1H3/q+1
InChIKey
UNCQBTRCKJVMSZ-UHFFFAOYSA-N
Compound name
[8-methyl-8-[(4-phenylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.23822 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.24550 214.2
[M+Na]+ 465.22744 215.9
[M-H]- 441.23094 222.1
[M+NH4]+ 460.27204 224.7
[M+K]+ 481.20138 203.8
[M+H-H2O]+ 425.23548 205.3
[M+HCOO]- 487.23642 225.4
[M+CH3COO]- 501.25207 221.2
[M+Na-2H]- 463.21289 213.9
[M]+ 442.23767 209.0
[M]- 442.23877 209.0
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.