PubChemLite - 1-o-palmitoyl-n-acetylsphingosine (C36H69NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H69NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(39)34(37-33(3)38)32-41-36(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,34-35,39H,4-27,29,31-32H2,1-3H3,(H,37,38)/b30-28+/t34-,35+/m0/s1

InChIKey

YHEINVWEQIWYCT-LQSBSTQLSA-N

Compound name

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

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]+	580.52992	259.4
[M+Na]+	602.51186	266.4
[M-H]-	578.51536	249.1
[M+NH4]+	597.55646	261.5
[M+K]+	618.48580	267.2
[M+H-H2O]+	562.51990	258.8
[M+HCOO]-	624.52084	257.4
[M+CH3COO]-	638.53649	263.9
[M+Na-2H]-	600.49731	243.6
[M]+	579.52209	256.1
[M]-	579.52319	256.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.52992

259.4

[M+Na]+

602.51186

266.4

[M-H]-

578.51536

249.1

[M+NH4]+

597.55646

261.5

[M+K]+

618.48580

267.2

[M+H-H2O]+

562.51990

258.8

[M+HCOO]-

624.52084

257.4

[M+CH3COO]-

638.53649

263.9

[M+Na-2H]-

600.49731

243.6

[M]+

579.52209

256.1

[M]-

579.52319

256.1

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

1-o-palmitoyl-n-acetylsphingosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe