CID 218666

41040-80-6

Structural Information

Molecular Formula

C₂₂H₄₂N₂O₄

SMILES

CC1(OCC(O1)C[N+]2(CCCCC2)C)CCC(=O)OCC[N+]3(CCCCC3)C

InChI

InChI=1S/C22H42N2O4/c1-22(27-19-20(28-22)18-24(3)14-8-5-9-15-24)11-10-21(25)26-17-16-23(2)12-6-4-7-13-23/h20H,4-19H2,1-3H3/q+2

InChIKey

UXDMLQCURQMTMA-UHFFFAOYSA-N

Compound name

2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-[2-methyl-4-[(1-methylpiperidin-1-ium-1-yl)methyl]-1,3-dioxolan-2-yl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 398.31445 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	399.321726	197.8
[M+Na]+	421.303668	197.0
[M-H]-	397.307174	203.1
[M+NH4]+	416.348273	209.4
[M+K]+	437.277608	186.4
[M+H-H2O]+	381.311710	193.9
[M+HCOO]-	443.312651	204.4
[M+CH3COO]-	457.328301	204.9
[M+Na-2H]-	419.289116	201.4
[M]+	398.31390142	190.8
[M]-	398.31499858	190.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.