CID 6434710

(decyloxycarbonylmethyl)diethyl(3-(p-methylbenzyl)-2-butenyl)ammonium chloride

Structural Information

Molecular Formula
C28H48NO2
SMILES
CCCCCCCCCCOC(=O)C[N+](CC)(CC)C/C=C(\C)/CC1=CC=C(C=C1)C
InChI
InChI=1S/C28H48NO2/c1-6-9-10-11-12-13-14-15-22-31-28(30)24-29(7-2,8-3)21-20-26(5)23-27-18-16-25(4)17-19-27/h16-20H,6-15,21-24H2,1-5H3/q+1/b26-20+
InChIKey
CZJREDVPSJHAKT-LHLOQNFPSA-N
Compound name
(2-decoxy-2-oxoethyl)-diethyl-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.3685 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.37578 218.8
[M+Na]+ 453.35772 219.0
[M-H]- 429.36122 221.1
[M+NH4]+ 448.40232 229.1
[M+K]+ 469.33166 208.8
[M+H-H2O]+ 413.36576 212.6
[M+HCOO]- 475.36670 236.2
[M+CH3COO]- 489.38235 232.7
[M+Na-2H]- 451.34317 217.6
[M]+ 430.36795 224.8
[M]- 430.36905 224.8
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.