PubChemLite - 1-o-stearoyl-n-acetylsphingosine (C38H73NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)C

InChI

InChI=1S/C38H73NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,36-37,41H,4-29,31,33-34H2,1-3H3,(H,39,40)/b32-30+/t36-,37+/m0/s1

InChIKey

GQVQVSKCUMRWET-PQCGLYSKSA-N

Compound name

[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] octadecanoate

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]+	608.56124	266.1
[M+Na]+	630.54318	272.8
[M-H]-	606.54668	255.0
[M+NH4]+	625.58778	268.1
[M+K]+	646.51712	274.3
[M+H-H2O]+	590.55122	265.3
[M+HCOO]-	652.55216	263.3
[M+CH3COO]-	666.56781	269.4
[M+Na-2H]-	628.52863	249.5
[M]+	607.55341	262.7
[M]-	607.55451	262.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.56124

266.1

[M+Na]+

630.54318

272.8

[M-H]-

606.54668

255.0

[M+NH4]+

625.58778

268.1

[M+K]+

646.51712

274.3

[M+H-H2O]+

590.55122

265.3

[M+HCOO]-

652.55216

263.3

[M+CH3COO]-

666.56781

269.4

[M+Na-2H]-

628.52863

249.5

[M]+

607.55341

262.7

[M]-

607.55451

262.7

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

1-o-stearoyl-n-acetylsphingosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe