PubChemLite - 1-o-myristoyl-cer(d18:1/16:0) (C48H93NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](COC(=O)CCCCCCCCCCCCC)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C48H93NO4/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-46(50)45(44-53-48(52)43-40-37-34-31-26-21-18-15-12-9-6-3)49-47(51)42-39-36-33-30-28-25-23-20-17-14-11-8-5-2/h38,41,45-46,50H,4-37,39-40,42-44H2,1-3H3,(H,49,51)/b41-38+/t45-,46+/m0/s1

InChIKey

YLLXZQVMXMKGNQ-JGJGLNIGSA-N

Compound name

[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetradecanoate

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]+	748.71773	298.0
[M+Na]+	770.69967	303.1
[M-H]-	746.70317	283.2
[M+NH4]+	765.74427	299.9
[M+K]+	786.67361	308.7
[M+H-H2O]+	730.70771	296.2
[M+HCOO]-	792.70865	291.6
[M+CH3COO]-	806.72430	296.3
[M+Na-2H]-	768.68512	277.5
[M]+	747.70990	294.8
[M]-	747.71100	294.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.71773

298.0

[M+Na]+

770.69967

303.1

[M-H]-

746.70317

283.2

[M+NH4]+

765.74427

299.9

[M+K]+

786.67361

308.7

[M+H-H2O]+

730.70771

296.2

[M+HCOO]-

792.70865

291.6

[M+CH3COO]-

806.72430

296.3

[M+Na-2H]-

768.68512

277.5

[M]+

747.70990

294.8

[M]-

747.71100

294.8

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

1-o-myristoyl-cer(d18:1/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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