PubChemLite - N-triacontanoylsphinganine (C48H97NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H97NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-48(52)49-46(45-50)47(51)43-41-39-37-35-33-31-16-14-12-10-8-6-4-2/h46-47,50-51H,3-45H2,1-2H3,(H,49,52)/t46-,47+/m0/s1

InChIKey

IFQJDGWNQBNKBU-KBRGEABDSA-N

Compound name

N-[(2S,3R)-1,3-dihydroxyoctadecan-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]+	736.75408	301.1
[M+Na]+	758.73602	303.9
[M-H]-	734.73952	282.1
[M+NH4]+	753.78062	297.6
[M+K]+	774.70996	310.1
[M+H-H2O]+	718.74406	297.1
[M+HCOO]-	780.74500	293.5
[M+CH3COO]-	794.76065	294.1
[M+Na-2H]-	756.72147	278.3
[M]+	735.74625	296.5
[M]-	735.74735	296.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

736.75408

301.1

[M+Na]+

758.73602

303.9

[M-H]-

734.73952

282.1

[M+NH4]+

753.78062

297.6

[M+K]+

774.70996

310.1

[M+H-H2O]+

718.74406

297.1

[M+HCOO]-

780.74500

293.5

[M+CH3COO]-

794.76065

294.1

[M+Na-2H]-

756.72147

278.3

[M]+

735.74625

296.5

[M]-

735.74735

296.5

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

N-triacontanoylsphinganine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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