CID 4832

Pipenzolate

Structural Information

Molecular Formula
C22H28NO3
SMILES
CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C
InChI
InChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1
InChIKey
WPUKUEMZZRVAKZ-UHFFFAOYSA-N
Compound name
(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

34
References

379
Patents

354.2069 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.214176 189.1
[M+Na]+ 377.196118 191.7
[M-H]- 353.199624 194.9
[M+NH4]+ 372.240723 200.7
[M+K]+ 393.170058 181.7
[M+H-H2O]+ 337.204160 182.2
[M+HCOO]- 399.205101 202.5
[M+CH3COO]- 413.220751 202.6
[M+Na-2H]- 375.181566 194.3
[M]+ 354.20635142 183.9
[M]- 354.20744858 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