PubChemLite - Cer(d16:2(4e,6e)/24:0(2oh)) (C40H77NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H77NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)40(45)41-37(36-42)38(43)34-32-30-28-26-24-14-12-10-8-6-4-2/h28,30,32,34,37-39,42-44H,3-27,29,31,33,35-36H2,1-2H3,(H,41,45)/b30-28+,34-32+/t37-,38+,39?/m0/s1

InChIKey

WMQHIWCKBUPFCV-HTRCKHQSSA-N

Compound name

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

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]+	636.59255	269.9
[M+Na]+	658.57449	274.1
[M-H]-	634.57799	257.2
[M+NH4]+	653.61909	267.2
[M+K]+	674.54843	276.7
[M+H-H2O]+	618.58253	266.4
[M+HCOO]-	680.58347	262.9
[M+CH3COO]-	694.59912	270.4
[M+Na-2H]-	656.55994	251.0
[M]+	635.58472	263.8
[M]-	635.58582	263.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.59255

269.9

[M+Na]+

658.57449

274.1

[M-H]-

634.57799

257.2

[M+NH4]+

653.61909

267.2

[M+K]+

674.54843

276.7

[M+H-H2O]+

618.58253

266.4

[M+HCOO]-

680.58347

262.9

[M+CH3COO]-

694.59912

270.4

[M+Na-2H]-

656.55994

251.0

[M]+

635.58472

263.8

[M]-

635.58582

263.8

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)/24:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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