PubChemLite - N-(30-hydroxytriacontanoyl)-phytosphingosine (C48H97NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O)O

InChI

InChI=1S/C48H97NO5/c1-2-3-4-5-6-7-8-26-29-32-35-38-41-46(52)48(54)45(44-51)49-47(53)42-39-36-33-30-27-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-28-31-34-37-40-43-50/h45-46,48,50-52,54H,2-44H2,1H3,(H,49,53)/t45-,46+,48-/m0/s1

InChIKey

XCTXKJISGYZHIJ-QSYYFJFSSA-N

Compound name

30-hydroxy-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]+	768.74398	301.2
[M+Na]+	790.72592	301.4
[M-H]-	766.72942	284.1
[M+NH4]+	785.77052	296.2
[M+K]+	806.69986	308.1
[M+H-H2O]+	750.73396	295.8
[M+HCOO]-	812.73490	287.8
[M+CH3COO]-	826.75055	293.3
[M+Na-2H]-	788.71137	277.0
[M]+	767.73615	294.8
[M]-	767.73725	294.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

768.74398

301.2

[M+Na]+

790.72592

301.4

[M-H]-

766.72942

284.1

[M+NH4]+

785.77052

296.2

[M+K]+

806.69986

308.1

[M+H-H2O]+

750.73396

295.8

[M+HCOO]-

812.73490

287.8

[M+CH3COO]-

826.75055

293.3

[M+Na-2H]-

788.71137

277.0

[M]+

767.73615

294.8

[M]-

767.73725

294.8

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

N-(30-hydroxytriacontanoyl)-phytosphingosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe