PubChemLite - Cer(t20:0/18:0) (C38H77NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCCCC)O)O

InChI

InChI=1S/C38H77NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,38,40-41,43H,3-34H2,1-2H3,(H,39,42)/t35-,36+,38-/m0/s1

InChIKey

NLTYFOOPVAINTQ-BEAALGTASA-N

Compound name

N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]octadecanamide

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]+	612.59255	268.9
[M+Na]+	634.57449	272.3
[M-H]-	610.57799	255.3
[M+NH4]+	629.61909	265.6
[M+K]+	650.54843	274.9
[M+H-H2O]+	594.58253	265.5
[M+HCOO]-	656.58347	260.9
[M+CH3COO]-	670.59912	267.3
[M+Na-2H]-	632.55994	249.7
[M]+	611.58472	263.2
[M]-	611.58582	263.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.59255

268.9

[M+Na]+

634.57449

272.3

[M-H]-

610.57799

255.3

[M+NH4]+

629.61909

265.6

[M+K]+

650.54843

274.9

[M+H-H2O]+

594.58253

265.5

[M+HCOO]-

656.58347

260.9

[M+CH3COO]-

670.59912

267.3

[M+Na-2H]-

632.55994

249.7

[M]+

611.58472

263.2

[M]-

611.58582

263.2

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

Cer(t20:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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