PubChemLite - 211184-47-3 (C39H78N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)N(CCO)CC(CN(CCO)C(=O)CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C39H78N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(45)40(31-33-42)35-37(44)36-41(32-34-43)39(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,42-44H,3-36H2,1-2H3

InChIKey

PDRAHDYJNDYBNK-UHFFFAOYSA-N

Compound name

N-[3-[hexadecanoyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-N-(2-hydroxyethyl)hexadecanamide

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]+	655.59834	279.7
[M+Na]+	677.58028	286.6
[M-H]-	653.58378	271.8
[M+NH4]+	672.62488	282.8
[M+K]+	693.55422	288.5
[M+H-H2O]+	637.58832	278.4
[M+HCOO]-	699.58926	271.2
[M+CH3COO]-	713.60491	280.8
[M+Na-2H]-	675.56573	261.9
[M]+	654.59051	274.5
[M]-	654.59161	274.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.59834

279.7

[M+Na]+

677.58028

286.6

[M-H]-

653.58378

271.8

[M+NH4]+

672.62488

282.8

[M+K]+

693.55422

288.5

[M+H-H2O]+

637.58832

278.4

[M+HCOO]-

699.58926

271.2

[M+CH3COO]-

713.60491

280.8

[M+Na-2H]-

675.56573

261.9

[M]+

654.59051

274.5

[M]-

654.59161

274.5

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

211184-47-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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