CID 3056447

73771-89-8

Structural Information

Molecular Formula
C17H26NO5
SMILES
C[N+]1(CCC(CC1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)C
InChI
InChI=1S/C17H26NO5/c1-18(2)8-6-13(7-9-18)23-17(19)12-10-14(20-3)16(22-5)15(11-12)21-4/h10-11,13H,6-9H2,1-5H3/q+1
InChIKey
UCHZWEIYSONCBZ-UHFFFAOYSA-N
Compound name
(1,1-dimethylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1811 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.18838 174.8
[M+Na]+ 347.17032 181.0
[M-H]- 323.17382 180.1
[M+NH4]+ 342.21492 189.7
[M+K]+ 363.14426 174.4
[M+H-H2O]+ 307.17836 169.7
[M+HCOO]- 369.17930 192.2
[M+CH3COO]- 383.19495 201.5
[M+Na-2H]- 345.15577 178.4
[M]+ 324.18055 177.0
[M]- 324.18165 177.0
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.