PubChemLite - Chebi:185471 (C39H73NO9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(/C=C\CC/C=C\CCCCCCCCC)O)O

InChI

InChI=1S/C39H73NO9/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(42)31(30-48-39-37(46)36(45)35(44)34(29-41)49-39)40-38(47)33(43)28-26-24-22-20-17-14-12-10-8-6-4-2/h18-19,25,27,31-37,39,41-46H,3-17,20-24,26,28-30H2,1-2H3,(H,40,47)/b19-18-,27-25-

InChIKey

NHVGKAGJOWJYCD-VFRXEOFNSA-N

Compound name

2-hydroxy-N-[(4Z,8Z)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]pentadecanamide

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]+	700.53578	273.1
[M+Na]+	722.51772	274.8
[M+NH4]+	717.56232	270.8
[M+K]+	738.49166	273.8
[M-H]-	698.52122	266.4
[M+Na-2H]-	720.50317	272.3
[M]+	699.52795	271.0
[M]-	699.52905	271.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.53578

273.1

[M+Na]+

722.51772

274.8

[M+NH4]+

717.56232

270.8

[M+K]+

738.49166

273.8

[M-H]-

698.52122

266.4

[M+Na-2H]-

720.50317

272.3

[M]+

699.52795

271.0

[M]-

699.52905

271.0

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

Chebi:185471

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe