CID 192996

1-alpha-h,5-alpha-h-tropanium, 3-hydroxy-8-methyl-, iodide, benzilate (ester)

Structural Information

Molecular Formula
C23H28NO3
SMILES
C[N+]1(C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C
InChI
InChI=1S/C23H28NO3/c1-24(2)19-13-14-20(24)16-21(15-19)27-22(25)23(26,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-21,26H,13-16H2,1-2H3/q+1
InChIKey
MIAYCWWUZRZUBY-UHFFFAOYSA-N
Compound name
(8,8-dimethyl-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

366.2069 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.21418 186.7
[M+Na]+ 389.19612 200.1
[M+NH4]+ 384.24072 197.2
[M+K]+ 405.17006 193.5
[M-H]- 365.19962 192.0
[M+Na-2H]- 387.18157 194.6
[M]+ 366.20635 190.7
[M]- 366.20745 190.7
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.