PubChemLite - Ethylhexyl linoleoyl stearate (C44H82O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(CC)(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)OCCCCCC

InChI

InChI=1S/C44H82O3/c1-5-9-12-15-17-19-21-23-25-26-28-30-32-34-36-39-42(45)44(8-4,43(46)47-41-38-14-11-7-3)40-37-35-33-31-29-27-24-22-20-18-16-13-10-6-2/h17,19,23,25H,5-16,18,20-22,24,26-41H2,1-4H3/b19-17-,25-23-

InChIKey

HNRBUCIGZOTCGH-BRBBRKRXSA-N

Compound name

hexyl (11Z,14Z)-2-ethyl-2-hexadecyl-3-oxoicosa-11,14-dienoate

Related CIDs

2D Structure

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]+	659.63368	270.8
[M+Na]+	681.61562	276.3
[M-H]-	657.61912	255.2
[M+NH4]+	676.66022	273.8
[M+K]+	697.58956	281.4
[M+H-H2O]+	641.62366	268.7
[M+HCOO]-	703.62460	276.1
[M+CH3COO]-	717.64025	280.2
[M+Na-2H]-	679.60107	253.5
[M]+	658.62585	272.3
[M]-	658.62695	272.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.63368

270.8

[M+Na]+

681.61562

276.3

[M-H]-

657.61912

255.2

[M+NH4]+

676.66022

273.8

[M+K]+

697.58956

281.4

[M+H-H2O]+

641.62366

268.7

[M+HCOO]-

703.62460

276.1

[M+CH3COO]-

717.64025

280.2

[M+Na-2H]-

679.60107

253.5

[M]+

658.62585

272.3

[M]-

658.62695

272.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ethylhexyl linoleoyl stearate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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