PubChemLite - Cer(t20:0/24:0(2oh)) (C44H89NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)/t40-,41+,42?,43-/m0/s1

InChIKey

INIZVBFJIBJZHK-YIWOKQJZSA-N

Compound name

2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-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]+	712.68138	287.6
[M+Na]+	734.66332	288.9
[M-H]-	710.66682	273.5
[M+NH4]+	729.70792	284.3
[M+K]+	750.63726	294.6
[M+H-H2O]+	694.67136	283.2
[M+HCOO]-	756.67230	273.3
[M+CH3COO]-	770.68795	283.6
[M+Na-2H]-	732.64877	265.7
[M]+	711.67355	281.2
[M]-	711.67465	281.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

712.68138

287.6

[M+Na]+

734.66332

288.9

[M-H]-

710.66682

273.5

[M+NH4]+

729.70792

284.3

[M+K]+

750.63726

294.6

[M+H-H2O]+

694.67136

283.2

[M+HCOO]-

756.67230

273.3

[M+CH3COO]-

770.68795

283.6

[M+Na-2H]-

732.64877

265.7

[M]+

711.67355

281.2

[M]-

711.67465

281.2

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

Cer(t20:0/24:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe