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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.32173 197.8
[M+Na]+ 421.30367 197.0
[M-H]- 397.30717 203.1
[M+NH4]+ 416.34827 209.4
[M+K]+ 437.27761 186.4
[M+H-H2O]+ 381.31171 193.9
[M+HCOO]- 443.31265 204.4
[M+CH3COO]- 457.32830 204.9
[M+Na-2H]- 419.28912 201.4
[M]+ 398.31390 190.8
[M]- 398.31500 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.