PubChemLite - Chebi:157643 (C46H91NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCO)O

InChI

InChI=1S/C46H91NO4/c1-2-3-4-5-6-7-8-22-25-28-31-34-37-40-45(50)44(43-49)47-46(51)41-38-35-32-29-26-23-20-18-16-14-12-10-9-11-13-15-17-19-21-24-27-30-33-36-39-42-48/h37,40,44-45,48-50H,2-36,38-39,41-43H2,1H3,(H,47,51)/b40-37+/t44-,45+/m0/s1

InChIKey

BYBVAXYUPPNNKR-SVYKYBGCSA-N

Compound name

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-28-hydroxyoctacosanamide

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]+	722.70208	292.8
[M+Na]+	744.68402	294.9
[M-H]-	720.68752	275.5
[M+NH4]+	739.72862	288.1
[M+K]+	760.65796	299.8
[M+H-H2O]+	704.69206	288.0
[M+HCOO]-	766.69300	285.0
[M+CH3COO]-	780.70865	287.0
[M+Na-2H]-	742.66947	270.2
[M]+	721.69425	286.8
[M]-	721.69535	286.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.70208

292.8

[M+Na]+

744.68402

294.9

[M-H]-

720.68752

275.5

[M+NH4]+

739.72862

288.1

[M+K]+

760.65796

299.8

[M+H-H2O]+

704.69206

288.0

[M+HCOO]-

766.69300

285.0

[M+CH3COO]-

780.70865

287.0

[M+Na-2H]-

742.66947

270.2

[M]+

721.69425

286.8

[M]-

721.69535

286.8

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

Chebi:157643

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe