PubChemLite - N-hexacosanoylphytosphingosine (C44H89NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)/t41-,42+,44-/m0/s1

InChIKey

GKRXVCWVXYHWOD-KZRDWULCSA-N

Compound name

N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hexacosanamide

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]+	696.68642	288.0
[M+Na]+	718.66836	290.4
[M-H]-	694.67186	272.2
[M+NH4]+	713.71296	284.7
[M+K]+	734.64230	295.5
[M+H-H2O]+	678.67640	284.1
[M+HCOO]-	740.67734	277.8
[M+CH3COO]-	754.69299	283.5
[M+Na-2H]-	716.65381	266.5
[M]+	695.67859	282.5
[M]-	695.67969	282.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

696.68642

288.0

[M+Na]+

718.66836

290.4

[M-H]-

694.67186

272.2

[M+NH4]+

713.71296

284.7

[M+K]+

734.64230

295.5

[M+H-H2O]+

678.67640

284.1

[M+HCOO]-

740.67734

277.8

[M+CH3COO]-

754.69299

283.5

[M+Na-2H]-

716.65381

266.5

[M]+

695.67859

282.5

[M]-

695.67969

282.5

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

N-hexacosanoylphytosphingosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe