CID 2784

Clidinium

Structural Information

Molecular Formula
C22H26NO3
SMILES
C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1
InChIKey
HOOSGZJRQIVJSZ-UHFFFAOYSA-N
Compound name
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

80
References

5015
Patents

352.19125 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.19853 183.9
[M+Na]+ 375.18047 184.8
[M-H]- 351.18397 183.3
[M+NH4]+ 370.22507 199.7
[M+K]+ 391.15441 175.0
[M+H-H2O]+ 335.18851 177.1
[M+HCOO]- 397.18945 189.0
[M+CH3COO]- 411.20510 206.7
[M+Na-2H]- 373.16592 195.7
[M]+ 352.19070 181.9
[M]- 352.19180 181.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe