PubChemLite - Cer(d18:2/20:0) (C38H73NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O

InChI

InChI=1S/C38H73NO3/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/h8,10,31,33,36-37,40-41H,3-7,9,11-30,32,34-35H2,1-2H3,(H,39,42)/b10-8-,33-31+/t36-,37+/m0/s1

InChIKey

FNIDWIWVIDQZRV-FDPIOYFLSA-N

Compound name

N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-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]+	592.56628	263.9
[M+Na]+	614.54822	269.6
[M-H]-	590.55172	250.2
[M+NH4]+	609.59282	261.2
[M+K]+	630.52216	270.7
[M+H-H2O]+	574.55626	261.1
[M+HCOO]-	636.55720	261.7
[M+CH3COO]-	650.57285	264.7
[M+Na-2H]-	612.53367	246.2
[M]+	591.55845	259.0
[M]-	591.55955	259.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.56628

263.9

[M+Na]+

614.54822

269.6

[M-H]-

590.55172

250.2

[M+NH4]+

609.59282

261.2

[M+K]+

630.52216

270.7

[M+H-H2O]+

574.55626

261.1

[M+HCOO]-

636.55720

261.7

[M+CH3COO]-

650.57285

264.7

[M+Na-2H]-

612.53367

246.2

[M]+

591.55845

259.0

[M]-

591.55955

259.0

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

Cer(d18:2/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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