CID 3056452

Piperidinium, 1-methyl-1-phenethyl-4-(3,4,5-trimethoxybenzoyloxy)-, bromide

Structural Information

Molecular Formula
C24H32NO5
SMILES
C[N+]1(CCC(CC1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)CCC3=CC=CC=C3
InChI
InChI=1S/C24H32NO5/c1-25(13-10-18-8-6-5-7-9-18)14-11-20(12-15-25)30-24(26)19-16-21(27-2)23(29-4)22(17-19)28-3/h5-9,16-17,20H,10-15H2,1-4H3/q+1
InChIKey
XLGMXLLZNHHJBQ-UHFFFAOYSA-N
Compound name
[1-methyl-1-(2-phenylethyl)piperidin-1-ium-4-yl] 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.22806 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.23534 203.9
[M+Na]+ 437.21728 207.8
[M-H]- 413.22078 211.4
[M+NH4]+ 432.26188 214.2
[M+K]+ 453.19122 199.3
[M+H-H2O]+ 397.22532 195.7
[M+HCOO]- 459.22626 219.8
[M+CH3COO]- 473.24191 218.2
[M+Na-2H]- 435.20273 205.6
[M]+ 414.22751 205.5
[M]- 414.22861 205.5
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.