PubChemLite - 1-o-eicosanoyl-cer(d18:1/18:0) (C56H109NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C56H109NO4/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-51-56(60)61-52-53(54(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)57-55(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h46,49,53-54,58H,4-45,47-48,50-52H2,1-3H3,(H,57,59)/b49-46+/t53-,54+/m0/s1

InChIKey

VSMWVWNYHPKBIA-BDDUEVIGSA-N

Compound name

[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] icosanoate

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]+	860.84291	321.9
[M+Na]+	882.82485	325.7
[M-H]-	858.82835	304.2
[M+NH4]+	877.86945	323.8
[M+K]+	898.79879	334.6
[M+H-H2O]+	842.83289	319.4
[M+HCOO]-	904.83383	312.6
[M+CH3COO]-	918.84948	316.6
[M+Na-2H]-	880.81030	298.5
[M]+	859.83508	319.3
[M]-	859.83618	319.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

860.84291

321.9

[M+Na]+

882.82485

325.7

[M-H]-

858.82835

304.2

[M+NH4]+

877.86945

323.8

[M+K]+

898.79879

334.6

[M+H-H2O]+

842.83289

319.4

[M+HCOO]-

904.83383

312.6

[M+CH3COO]-

918.84948

316.6

[M+Na-2H]-

880.81030

298.5

[M]+

859.83508

319.3

[M]-

859.83618

319.3

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

1-o-eicosanoyl-cer(d18:1/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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