PubChemLite - Cer(d14:2(4e,6e)/22:0) (C36H69NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/C=C/CCCCCCC)O

InChI

InChI=1S/C36H69NO3/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/h25,27,29,31,34-35,38-39H,3-24,26,28,30,32-33H2,1-2H3,(H,37,40)/b27-25+,31-29+/t34-,35+/m0/s1

InChIKey

KKPFDXYNZHDJIR-PEJBPPBMSA-N

Compound name

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

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]+	564.53508	257.3
[M+Na]+	586.51702	263.3
[M-H]-	562.52052	244.4
[M+NH4]+	581.56162	254.6
[M+K]+	602.49096	263.6
[M+H-H2O]+	546.52506	254.7
[M+HCOO]-	608.52600	255.9
[M+CH3COO]-	622.54165	259.1
[M+Na-2H]-	584.50247	240.4
[M]+	563.52725	252.4
[M]-	563.52835	252.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.53508

257.3

[M+Na]+

586.51702

263.3

[M-H]-

562.52052

244.4

[M+NH4]+

581.56162

254.6

[M+K]+

602.49096

263.6

[M+H-H2O]+

546.52506

254.7

[M+HCOO]-

608.52600

255.9

[M+CH3COO]-

622.54165

259.1

[M+Na-2H]-

584.50247

240.4

[M]+

563.52725

252.4

[M]-

563.52835

252.4

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)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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