PubChemLite - Cer(t20:0/26:0(2oh)) (C46H93NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCCCC)O)O)O

InChI

InChI=1S/C46H93NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(50)46(52)47-42(41-48)45(51)43(49)39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h42-45,48-51H,3-41H2,1-2H3,(H,47,52)/t42-,43+,44?,45-/m0/s1

InChIKey

CUUCRKRHESTOAG-NKRIFVGSSA-N

Compound name

2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-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]+	740.71268	293.7
[M+Na]+	762.69462	294.7
[M-H]-	738.69812	278.8
[M+NH4]+	757.73922	290.4
[M+K]+	778.66856	301.2
[M+H-H2O]+	722.70266	289.1
[M+HCOO]-	784.70360	278.7
[M+CH3COO]-	798.71925	288.8
[M+Na-2H]-	760.68007	271.1
[M]+	739.70485	287.4
[M]-	739.70595	287.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

740.71268

293.7

[M+Na]+

762.69462

294.7

[M-H]-

738.69812

278.8

[M+NH4]+

757.73922

290.4

[M+K]+

778.66856

301.2

[M+H-H2O]+

722.70266

289.1

[M+HCOO]-

784.70360

278.7

[M+CH3COO]-

798.71925

288.8

[M+Na-2H]-

760.68007

271.1

[M]+

739.70485

287.4

[M]-

739.70595

287.4

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

Cer(t20:0/26:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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