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 207.2
[M+Na]+ 467.10665 213.3
[M-H]- 443.11015 215.1
[M+NH4]+ 462.15125 222.6
[M+K]+ 483.08059 196.2
[M+H-H2O]+ 427.11469 207.9
[M+HCOO]- 489.11563 217.7
[M+CH3COO]- 503.13128 215.3
[M+Na-2H]- 465.09210 208.8
[M]+ 444.11688 222.3
[M]- 444.11798 222.3
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.