PubChemLite - Cer(d16:1(4e)/20:0(2oh)) (C36H71NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCC)O)O

InChI

InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h28,30,33-35,38-40H,3-27,29,31-32H2,1-2H3,(H,37,41)/b30-28+/t33-,34+,35?/m0/s1

InChIKey

ROZJTQYOTSOLJY-LVTSMTQESA-N

Compound name

N-[(E,2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxyicosanamide

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]+	582.54558	259.5
[M+Na]+	604.52752	263.9
[M-H]-	580.53102	247.5
[M+NH4]+	599.57212	256.6
[M+K]+	620.50146	265.2
[M+H-H2O]+	564.53556	256.4
[M+HCOO]-	626.53650	253.2
[M+CH3COO]-	640.55215	260.6
[M+Na-2H]-	602.51297	241.7
[M]+	581.53775	253.7
[M]-	581.53885	253.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.54558

259.5

[M+Na]+

604.52752

263.9

[M-H]-

580.53102

247.5

[M+NH4]+

599.57212

256.6

[M+K]+

620.50146

265.2

[M+H-H2O]+

564.53556

256.4

[M+HCOO]-

626.53650

253.2

[M+CH3COO]-

640.55215

260.6

[M+Na-2H]-

602.51297

241.7

[M]+

581.53775

253.7

[M]-

581.53885

253.7

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

Cer(d16:1(4e)/20:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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