PubChemLite - (2-hydroxyethyl)methylbis(2-(oleoyloxy)ethyl)ammonium methyl sulphate (C43H82NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC[N+](CCOC(=O)CCCCCCC/C=C\CCCCCCCC)(CCO)C

InChI

InChI=1S/C43H82NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(46)48-40-37-44(3,36-39-45)38-41-49-43(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,45H,4-17,22-41H2,1-3H3/q+1/b20-18-,21-19-

InChIKey

MAMFFVPDKNKODD-AUYXYSRISA-N

Compound name

2-hydroxyethyl-methyl-bis[2-[(Z)-octadec-9-enoyl]oxyethyl]azanium

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]+	693.62658	284.2
[M+Na]+	715.60852	288.3
[M-H]-	691.61202	272.8
[M+NH4]+	710.65312	286.9
[M+K]+	731.58246	290.2
[M+H-H2O]+	675.61656	276.7
[M+HCOO]-	737.61750	290.8
[M+CH3COO]-	751.63315	277.7
[M+Na-2H]-	713.59397	265.0
[M]+	692.61875	281.6
[M]-	692.61985	281.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

693.62658

284.2

[M+Na]+

715.60852

288.3

[M-H]-

691.61202

272.8

[M+NH4]+

710.65312

286.9

[M+K]+

731.58246

290.2

[M+H-H2O]+

675.61656

276.7

[M+HCOO]-

737.61750

290.8

[M+CH3COO]-

751.63315

277.7

[M+Na-2H]-

713.59397

265.0

[M]+

692.61875

281.6

[M]-

692.61985

281.6

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

(2-hydroxyethyl)methylbis(2-(oleoyloxy)ethyl)ammonium methyl sulphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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