PubChemLite - Cer(d14:2(4e,6e)/22:1(13z)) (C36H67NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/C=C/CCCCCCC)O

InChI

InChI=1S/C36H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-12-10-8-6-4-2/h15-16,25,27,29,31,34-35,38-39H,3-14,17-24,26,28,30,32-33H2,1-2H3,(H,37,40)/b16-15-,27-25+,31-29+/t34-,35+/m0/s1

InChIKey

NXCBSNLBFXYUMZ-OTACEGJJSA-N

Compound name

(Z)-N-[(2S,3R,4E,6E)-1,3-dihydroxytetradeca-4,6-dien-2-yl]docos-13-enamide

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]+	562.51938	254.8
[M+Na]+	584.50132	261.4
[M-H]-	560.50482	242.7
[M+NH4]+	579.54592	252.5
[M+K]+	600.47526	261.3
[M+H-H2O]+	544.50936	252.3
[M+HCOO]-	606.51030	254.3
[M+CH3COO]-	620.52595	257.9
[M+Na-2H]-	582.48677	238.5
[M]+	561.51155	249.7
[M]-	561.51265	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.51938

254.8

[M+Na]+

584.50132

261.4

[M-H]-

560.50482

242.7

[M+NH4]+

579.54592

252.5

[M+K]+

600.47526

261.3

[M+H-H2O]+

544.50936

252.3

[M+HCOO]-

606.51030

254.3

[M+CH3COO]-

620.52595

257.9

[M+Na-2H]-

582.48677

238.5

[M]+

561.51155

249.7

[M]-

561.51265

249.7

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

Cer(d14:2(4e,6e)/22:1(13z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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