CID 3060879

8-(p-ethylbenzyl)tropinium bromide xanthene-9-carboxylate

Structural Information

Molecular Formula
C31H34NO3
SMILES
CCC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C4C5=CC=CC=C5OC6=CC=CC=C46)C
InChI
InChI=1S/C31H34NO3/c1-3-21-12-14-22(15-13-21)20-32(2)23-16-17-24(32)19-25(18-23)34-31(33)30-26-8-4-6-10-28(26)35-29-11-7-5-9-27(29)30/h4-15,23-25,30H,3,16-20H2,1-2H3/q+1
InChIKey
FKDSRXBRSKJFRZ-UHFFFAOYSA-N
Compound name
[8-[(4-ethylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 9H-xanthene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.25388 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.26116 216.6
[M+Na]+ 491.24310 233.4
[M+NH4]+ 486.28770 228.5
[M+K]+ 507.21704 223.3
[M-H]- 467.24660 226.3
[M+Na-2H]- 489.22855 222.7
[M]+ 468.25333 222.5
[M]- 468.25443 222.5
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.