PubChemLite - Cer(d15:2(4e,6e)/20:0(2oh)) (C35H67NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C35H67NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-34(39)35(40)36-32(31-37)33(38)29-27-25-23-21-14-12-10-8-6-4-2/h23,25,27,29,32-34,37-39H,3-22,24,26,28,30-31H2,1-2H3,(H,36,40)/b25-23+,29-27+/t32-,33+,34?/m0/s1

InChIKey

KFKYRFWJZNSCGH-FGLDYOEPSA-N

Compound name

N-[(2S,3R,4E,6E)-1,3-dihydroxypentadeca-4,6-dien-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]+	566.51428	253.5
[M+Na]+	588.49622	258.7
[M-H]-	564.49972	242.7
[M+NH4]+	583.54082	251.0
[M+K]+	604.47016	259.1
[M+H-H2O]+	548.50426	250.6
[M+HCOO]-	610.50520	248.5
[M+CH3COO]-	624.52085	256.6
[M+Na-2H]-	586.48167	236.7
[M]+	565.50645	247.6
[M]-	565.50755	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.51428

253.5

[M+Na]+

588.49622

258.7

[M-H]-

564.49972

242.7

[M+NH4]+

583.54082

251.0

[M+K]+

604.47016

259.1

[M+H-H2O]+

548.50426

250.6

[M+HCOO]-

610.50520

248.5

[M+CH3COO]-

624.52085

256.6

[M+Na-2H]-

586.48167

236.7

[M]+

565.50645

247.6

[M]-

565.50755

247.6

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

Cer(d15:2(4e,6e)/20:0(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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