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 192.3
[M+Na]+ 389.19612 195.7
[M-H]- 365.19962 197.9
[M+NH4]+ 384.24072 206.9
[M+K]+ 405.17006 185.1
[M+H-H2O]+ 349.20416 186.3
[M+HCOO]- 411.20510 204.1
[M+CH3COO]- 425.22075 205.8
[M+Na-2H]- 387.18157 196.6
[M]+ 366.20635 187.9
[M]- 366.20745 187.9
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.