CID 3048751

N-239

Structural Information

Molecular Formula
C23H27BrNO3
SMILES
C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)CC4=CC=C(C=C4)Br
InChI
InChI=1S/C23H27BrNO3/c1-25(15-16-7-9-18(24)10-8-16)19-11-12-20(25)14-21(13-19)28-23(27)22(26)17-5-3-2-4-6-17/h2-10,19-22,26H,11-15H2,1H3/q+1
InChIKey
GSBYOBIZMKDIEH-UHFFFAOYSA-N
Compound name
[8-[(4-bromophenyl)methyl]-8-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

444.11743 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.12471 201.7
[M+Na]+ 467.10665 205.1
[M+NH4]+ 462.15125 207.9
[M+K]+ 483.08059 204.0
[M-H]- 443.11015 205.1
[M+Na-2H]- 465.09210 204.4
[M]+ 444.11688 202.4
[M]- 444.11798 202.4
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.