CID 87088033

Schembl288872

Structural Information

Molecular Formula

C₂₃H₄₂NO₄

SMILES

CCCCCCCCCCCC=CC=CC(=O)OC(CC(=O)O)C[N+](C)(C)C

InChI

InChI=1S/C23H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h15-18,21H,5-14,19-20H2,1-4H3/p+1

InChIKey

PPUMYPWIWIYYFH-UHFFFAOYSA-O

Compound name

(3-carboxy-2-hexadeca-2,4-dienoyloxypropyl)-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 44
Patents: 396.31137 Da
Monoisotopic Mass: 6.5
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]+	397.31865	211.3
[M+Na]+	419.30059	220.3
[M-H]-	395.30409	208.2
[M+NH4]+	414.34519	215.6
[M+K]+	435.27453	214.6
[M+H-H2O]+	379.30863	201.0
[M+HCOO]-	441.30957	223.4
[M+CH3COO]-	455.32522	220.4
[M+Na-2H]-	417.28604	202.2
[M]+	396.31082	210.5
[M]-	396.31192	210.5

Literature stripe

literature stripe

Patent stripe

patents stripe