PubChemLite - N-triacontanoyphytosphingosine (C48H97NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H97NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(52)49-45(44-50)48(53)46(51)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h45-46,48,50-51,53H,3-44H2,1-2H3,(H,49,52)/t45-,46+,48-/m0/s1

InChIKey

HGRBEAWIMWHTJQ-QSYYFJFSSA-N

Compound name

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

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]+	752.74904	300.4
[M+Na]+	774.73098	302.1
[M-H]-	750.73448	283.1
[M+NH4]+	769.77558	297.0
[M+K]+	790.70492	308.8
[M+H-H2O]+	734.73902	296.0
[M+HCOO]-	796.73996	288.7
[M+CH3COO]-	810.75561	294.0
[M+Na-2H]-	772.71643	277.3
[M]+	751.74121	294.9
[M]-	751.74231	294.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

752.74904

300.4

[M+Na]+

774.73098

302.1

[M-H]-

750.73448

283.1

[M+NH4]+

769.77558

297.0

[M+K]+

790.70492

308.8

[M+H-H2O]+

734.73902

296.0

[M+HCOO]-

796.73996

288.7

[M+CH3COO]-

810.75561

294.0

[M+Na-2H]-

772.71643

277.3

[M]+

751.74121

294.9

[M]-

751.74231

294.9

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

N-triacontanoyphytosphingosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe