PubChemLite - Cer(30:0 (C66H129NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C66H129NO4/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-40-43-46-49-52-55-58-61-66(70)71-62-63(64(68)59-56-53-50-47-44-41-24-21-18-15-12-9-6-3)67-65(69)60-57-54-51-48-45-42-39-26-23-20-17-14-11-8-5-2/h56,59,63-64,68H,4-55,57-58,60-62H2,1-3H3,(H,67,69)/b59-56+/t63-,64+/m0/s1

InChIKey

ZWZLWXXXFOVJBB-XDVUUDLGSA-N

Compound name

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

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]+	1000.9995	349.5
[M+Na]+	1022.9814	351.8
[M-H]-	998.98492	328.3
[M+NH4]+	1018.0260	351.5
[M+K]+	1038.9554	364.7
[M+H-H2O]+	982.98946	346.3
[M+HCOO]-	1044.9904	336.9
[M+CH3COO]-	1059.0061	340.5
[M+Na-2H]-	1020.9669	322.9
[M]+	999.99165	348.2
[M]-	999.99275	348.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1000.9995

349.5

[M+Na]+

1022.9814

351.8

[M-H]-

998.98492

328.3

[M+NH4]+

1018.0260

351.5

[M+K]+

1038.9554

364.7

[M+H-H2O]+

982.98946

346.3

[M+HCOO]-

1044.9904

336.9

[M+CH3COO]-

1059.0061

340.5

[M+Na-2H]-

1020.9669

322.9

[M]+

999.99165

348.2

[M]-

999.99275

348.2

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

Cer(30:0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe