PubChemLite - N-arachidonoylsphingosine (C38H67NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O

InChI

InChI=1S/C38H67NO3/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/h11,13,17-18,20,22,26,28,31,33,36-37,40-41H,3-10,12,14-16,19,21,23-25,27,29-30,32,34-35H2,1-2H3,(H,39,42)/b13-11-,18-17-,22-20-,28-26-,33-31+/t36-,37+/m0/s1

InChIKey

JFUBEVZVSISOGF-DNLSVOTPSA-N

Compound name

(5Z,8Z,11Z,14Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]icosa-5,8,11,14-tetraenamide

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]+	586.51938	256.1
[M+Na]+	608.50132	261.5
[M+NH4]+	603.54592	255.5
[M+K]+	624.47526	259.5
[M-H]-	584.50482	245.6
[M+Na-2H]-	606.48677	256.6
[M]+	585.51155	253.8
[M]-	585.51265	253.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.51938

256.1

[M+Na]+

608.50132

261.5

[M+NH4]+

603.54592

255.5

[M+K]+

624.47526

259.5

[M-H]-

584.50482

245.6

[M+Na-2H]-

606.48677

256.6

[M]+

585.51155

253.8

[M]-

585.51265

253.8

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

N-arachidonoylsphingosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe