CID 3048755

8-(p-ethylbenzyl)tropinium bromide mandelate

Structural Information

Molecular Formula
C23H27ClNO3
SMILES
C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H27ClNO3/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
HBINGEOBMOEKIL-UHFFFAOYSA-N
Compound name
[8-[(4-chlorophenyl)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

400.16794 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17522 193.4
[M+Na]+ 423.15716 207.9
[M+NH4]+ 418.20176 204.2
[M+K]+ 439.13110 200.0
[M-H]- 399.16066 199.2
[M+Na-2H]- 421.14261 200.6
[M]+ 400.16739 197.9
[M]- 400.16849 197.9
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.