CID 3057131

73954-05-9

Structural Information

Molecular Formula
C26H34NO3
SMILES
CCCC[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C
InChI
InChI=1S/C26H34NO3/c1-3-4-17-27(2)22-15-16-23(27)19-24(18-22)30-25(28)26(29,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h5-14,22-24,29H,3-4,15-19H2,1-2H3/q+1
InChIKey
FTEYNGSMTJJKTQ-UHFFFAOYSA-N
Compound name
(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.25388 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.26116 205.9
[M+Na]+ 431.24310 207.9
[M-H]- 407.24660 210.8
[M+NH4]+ 426.28770 218.8
[M+K]+ 447.21704 196.7
[M+H-H2O]+ 391.25114 199.3
[M+HCOO]- 453.25208 216.6
[M+CH3COO]- 467.26773 214.5
[M+Na-2H]- 429.22855 208.6
[M]+ 408.25333 202.4
[M]- 408.25443 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.