CID 31800

Bevonium

Structural Information

Molecular Formula
C22H28NO3
SMILES
C[N+]1(CCCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C
InChI
InChI=1S/C22H28NO3/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3/q+1
InChIKey
UHUMRJKDOOEQIG-UHFFFAOYSA-N
Compound name
(1,1-dimethylpiperidin-1-ium-2-yl)methyl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4
References

975
Patents

354.2069 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.21418 189.1
[M+Na]+ 377.19612 191.7
[M-H]- 353.19962 194.9
[M+NH4]+ 372.24072 200.7
[M+K]+ 393.17006 181.7
[M+H-H2O]+ 337.20416 182.2
[M+HCOO]- 399.20510 202.5
[M+CH3COO]- 413.22075 202.6
[M+Na-2H]- 375.18157 194.3
[M]+ 354.20635 183.9
[M]- 354.20745 183.9
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