PubChemLite - N-octacosanoylsphingosine (C46H91NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C46H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-16-14-12-10-8-6-4-2/h39,41,44-45,48-49H,3-38,40,42-43H2,1-2H3,(H,47,50)/b41-39+/t44-,45+/m0/s1

InChIKey

NEUDBTFZYJPJMG-QRQQRGDGSA-N

Compound name

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

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]+	706.70718	292.2
[M+Na]+	728.68912	295.9
[M-H]-	704.69262	274.7
[M+NH4]+	723.73372	289.0
[M+K]+	744.66306	300.8
[M+H-H2O]+	688.69716	288.5
[M+HCOO]-	750.69810	286.1
[M+CH3COO]-	764.71375	287.7
[M+Na-2H]-	726.67457	270.7
[M]+	705.69935	287.3
[M]-	705.70045	287.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

706.70718

292.2

[M+Na]+

728.68912

295.9

[M-H]-

704.69262

274.7

[M+NH4]+

723.73372

289.0

[M+K]+

744.66306

300.8

[M+H-H2O]+

688.69716

288.5

[M+HCOO]-

750.69810

286.1

[M+CH3COO]-

764.71375

287.7

[M+Na-2H]-

726.67457

270.7

[M]+

705.69935

287.3

[M]-

705.70045

287.3

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

N-octacosanoylsphingosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe