PubChemLite - Cer(d14:1(4e)/20:0(2oh)) (C34H67NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC)O)O

InChI

InChI=1S/C34H67NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-33(38)34(39)35-31(30-36)32(37)28-26-24-22-20-12-10-8-6-4-2/h26,28,31-33,36-38H,3-25,27,29-30H2,1-2H3,(H,35,39)/b28-26+/t31-,32+,33?/m0/s1

InChIKey

GWKJUPMRJNTJBT-HOXYDHSRSA-N

Compound name

N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxyicosanamide

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]+	554.51428	252.9
[M+Na]+	576.49622	257.5
[M-H]-	552.49972	241.6
[M+NH4]+	571.54082	250.0
[M+K]+	592.47016	258.1
[M+H-H2O]+	536.50426	250.0
[M+HCOO]-	598.50520	247.3
[M+CH3COO]-	612.52085	255.0
[M+Na-2H]-	574.48167	235.9
[M]+	553.50645	247.1
[M]-	553.50755	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.51428

252.9

[M+Na]+

576.49622

257.5

[M-H]-

552.49972

241.6

[M+NH4]+

571.54082

250.0

[M+K]+

592.47016

258.1

[M+H-H2O]+

536.50426

250.0

[M+HCOO]-

598.50520

247.3

[M+CH3COO]-

612.52085

255.0

[M+Na-2H]-

574.48167

235.9

[M]+

553.50645

247.1

[M]-

553.50755

247.1

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

Cer(d14:1(4e)/20:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe