CID 4057

Mepenzolate

Structural Information

Molecular Formula
C21H26NO3
SMILES
C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C
InChI
InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1
InChIKey
GKNPSSNBBWDAGH-UHFFFAOYSA-N
Compound name
(1,1-dimethylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

92
References

10348
Patents

340.19125 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.198526 184.6
[M+Na]+ 363.180468 187.6
[M-H]- 339.183974 190.6
[M+NH4]+ 358.225073 196.7
[M+K]+ 379.154408 177.9
[M+H-H2O]+ 323.188510 178.0
[M+HCOO]- 385.189451 198.4
[M+CH3COO]- 399.205101 199.6
[M+Na-2H]- 361.165916 190.3
[M]+ 340.19070142 179.1
[M]- 340.19179858 179.1
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