PubChemLite - 1-o-linoleoyl-n-acetylsphingosine (C38H69NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)NC(=O)C)O

InChI

InChI=1S/C38H69NO4/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/h12,14,18-19,30,32,36-37,41H,4-11,13,15-17,20-29,31,33-34H2,1-3H3,(H,39,40)/b14-12-,19-18-,32-30+/t36-,37+/m0/s1

InChIKey

GGAKJIWSJJGHDP-HLWMWBLXSA-N

Compound name

[(E,2S,3R)-2-acetamido-3-hydroxyoctadec-4-enyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	604.52992	261.4
[M+Na]+	626.51186	269.4
[M-H]-	602.51536	252.0
[M+NH4]+	621.55646	264.1
[M+K]+	642.48580	270.0
[M+H-H2O]+	586.51990	260.8
[M+HCOO]-	648.52084	260.5
[M+CH3COO]-	662.53649	267.0
[M+Na-2H]-	624.49731	245.9
[M]+	603.52209	257.7
[M]-	603.52319	257.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.52992

261.4

[M+Na]+

626.51186

269.4

[M-H]-

602.51536

252.0

[M+NH4]+

621.55646

264.1

[M+K]+

642.48580

270.0

[M+H-H2O]+

586.51990

260.8

[M+HCOO]-

648.52084

260.5

[M+CH3COO]-

662.53649

267.0

[M+Na-2H]-

624.49731

245.9

[M]+

603.52209

257.7

[M]-

603.52319

257.7

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

1-o-linoleoyl-n-acetylsphingosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe