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 220.1
[M+Na]+ 491.24310 223.6
[M-H]- 467.24660 228.3
[M+NH4]+ 486.28770 231.3
[M+K]+ 507.21704 211.9
[M+H-H2O]+ 451.25114 210.0
[M+HCOO]- 513.25208 228.3
[M+CH3COO]- 527.26773 225.8
[M+Na-2H]- 489.22855 220.8
[M]+ 468.25333 217.3
[M]- 468.25443 217.3
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.