PubChemLite - Cer(d16:2(4e,6e)/22:0(2oh)) (C38H73NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/C=C/CCCCCCCCC)O)O

InChI

InChI=1S/C38H73NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(42)38(43)39-35(34-40)36(41)32-30-28-26-24-22-14-12-10-8-6-4-2/h26,28,30,32,35-37,40-42H,3-25,27,29,31,33-34H2,1-2H3,(H,39,43)/b28-26+,32-30+/t35-,36+,37?/m0/s1

InChIKey

MOAHTBDMWZSOJN-YDFYCNJISA-N

Compound name

N-[(2S,3R,4E,6E)-1,3-dihydroxyhexadeca-4,6-dien-2-yl]-2-hydroxydocosanamide

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]+	608.56124	263.4
[M+Na]+	630.54318	268.0
[M-H]-	606.54668	251.5
[M+NH4]+	625.58778	260.7
[M+K]+	646.51712	269.7
[M+H-H2O]+	590.55122	260.2
[M+HCOO]-	652.55216	257.2
[M+CH3COO]-	666.56781	264.9
[M+Na-2H]-	628.52863	245.4
[M]+	607.55341	257.4
[M]-	607.55451	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.56124

263.4

[M+Na]+

630.54318

268.0

[M-H]-

606.54668

251.5

[M+NH4]+

625.58778

260.7

[M+K]+

646.51712

269.7

[M+H-H2O]+

590.55122

260.2

[M+HCOO]-

652.55216

257.2

[M+CH3COO]-

666.56781

264.9

[M+Na-2H]-

628.52863

245.4

[M]+

607.55341

257.4

[M]-

607.55451

257.4

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

Cer(d16:2(4e,6e)/22:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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