PubChemLite - N-(eicosanoyl)-phytoceramide (C38H77NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O

InChI

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

InChIKey

HFJJUTILDZFUOE-BEAALGTASA-N

Compound name

N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-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]+	612.59255	269.7
[M+Na]+	634.57449	272.5
[M+NH4]+	629.61909	269.8
[M+K]+	650.54843	271.2
[M-H]-	610.57799	257.2
[M+Na-2H]-	632.55994	268.2
[M]+	611.58472	266.4
[M]-	611.58582	266.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.59255

269.7

[M+Na]+

634.57449

272.5

[M+NH4]+

629.61909

269.8

[M+K]+

650.54843

271.2

[M-H]-

610.57799

257.2

[M+Na-2H]-

632.55994

268.2

[M]+

611.58472

266.4

[M]-

611.58582

266.4

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

N-(eicosanoyl)-phytoceramide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe