PubChemLite - N-icosanoylsphingosine (C38H75NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40-41H,3-30,32,34-35H2,1-2H3,(H,39,42)/b33-31+/t36-,37+/m0/s1

InChIKey

XWBWIAOWSABHFI-NUKVNZTCSA-N

Compound name

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

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]+	594.58198	265.8
[M+Na]+	616.56392	269.3
[M+NH4]+	611.60852	265.3
[M+K]+	632.53786	267.6
[M-H]-	592.56742	252.1
[M+Na-2H]-	614.54937	264.4
[M]+	593.57415	262.4
[M]-	593.57525	262.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.58198

265.8

[M+Na]+

616.56392

269.3

[M+NH4]+

611.60852

265.3

[M+K]+

632.53786

267.6

[M-H]-

592.56742

252.1

[M+Na-2H]-

614.54937

264.4

[M]+

593.57415

262.4

[M]-

593.57525

262.4

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

N-icosanoylsphingosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe