PubChemLite - Cer (t18:0/23:0) (C41H83NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(45)42-38(37-43)41(46)39(44)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-39,41,43-44,46H,3-37H2,1-2H3,(H,42,45)/t38-,39+,41-/m0/s1

InChIKey

MBPABCUJJLJOFM-CUVPNIRJSA-N

Compound name

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

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]+	654.63948	278.6
[M+Na]+	676.62142	281.5
[M-H]-	652.62492	263.9
[M+NH4]+	671.66602	275.2
[M+K]+	692.59536	285.3
[M+H-H2O]+	636.62946	274.9
[M+HCOO]-	698.63040	269.4
[M+CH3COO]-	712.64605	275.4
[M+Na-2H]-	674.60687	258.2
[M]+	653.63165	272.9
[M]-	653.63275	272.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

654.63948

278.6

[M+Na]+

676.62142

281.5

[M-H]-

652.62492

263.9

[M+NH4]+

671.66602

275.2

[M+K]+

692.59536

285.3

[M+H-H2O]+

636.62946

274.9

[M+HCOO]-

698.63040

269.4

[M+CH3COO]-

712.64605

275.4

[M+Na-2H]-

674.60687

258.2

[M]+

653.63165

272.9

[M]-

653.63275

272.9

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

Cer (t18:0/23:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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