PubChemLite - N-(tetracosanoyl)-1-deoxysphing-4-enine (C42H83NO2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C42H83NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-42(45)43-40(3)41(44)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h36,38,40-41,44H,4-35,37,39H2,1-3H3,(H,43,45)/b38-36+/t40-,41+/m0/s1

InChIKey

SPBLYZJOQAUPPY-JGWXTICHSA-N

Compound name

N-[(E,2S,3R)-3-hydroxyoctadec-4-en-2-yl]tetracosanamide

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]+	634.64968	278.9
[M+Na]+	656.63162	284.8
[M-H]-	632.63512	262.7
[M+NH4]+	651.67622	277.4
[M+K]+	672.60556	288.1
[M+H-H2O]+	616.63966	276.6
[M+HCOO]-	678.64060	276.1
[M+CH3COO]-	692.65625	277.7
[M+Na-2H]-	654.61707	260.1
[M]+	633.64185	275.3
[M]-	633.64295	275.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.64968

278.9

[M+Na]+

656.63162

284.8

[M-H]-

632.63512

262.7

[M+NH4]+

651.67622

277.4

[M+K]+

672.60556

288.1

[M+H-H2O]+

616.63966

276.6

[M+HCOO]-

678.64060

276.1

[M+CH3COO]-

692.65625

277.7

[M+Na-2H]-

654.61707

260.1

[M]+

633.64185

275.3

[M]-

633.64295

275.3

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

N-(tetracosanoyl)-1-deoxysphing-4-enine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe