PubChemLite - Cer(d19:1(4e)/18:0) (C37H73NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCCC)O

InChI

InChI=1S/C37H73NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,32,35-36,39-40H,3-29,31,33-34H2,1-2H3,(H,38,41)/b32-30+/t35-,36+/m0/s1

InChIKey

SYNRTDHNHQROOQ-RQDJVNCUSA-N

Compound name

N-[(E,2S,3R)-1,3-dihydroxynonadec-4-en-2-yl]octadecanamide

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]+	580.56628	263.2
[M+Na]+	602.54822	268.4
[M-H]-	578.55172	249.1
[M+NH4]+	597.59282	260.2
[M+K]+	618.52216	269.6
[M+H-H2O]+	562.55626	260.4
[M+HCOO]-	624.55720	260.5
[M+CH3COO]-	638.57285	263.2
[M+Na-2H]-	600.53367	245.3
[M]+	579.55845	258.5
[M]-	579.55955	258.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.56628

263.2

[M+Na]+

602.54822

268.4

[M-H]-

578.55172

249.1

[M+NH4]+

597.59282

260.2

[M+K]+

618.52216

269.6

[M+H-H2O]+

562.55626

260.4

[M+HCOO]-

624.55720

260.5

[M+CH3COO]-

638.57285

263.2

[M+Na-2H]-

600.53367

245.3

[M]+

579.55845

258.5

[M]-

579.55955

258.5

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

Cer(d19:1(4e)/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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