PubChemLite - Dg(22:4(7z,10z,13z,16z)/18:0/0:0) (C43H76O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,25,27,41,44H,3-10,12,14-16,18,20,23-24,26,28-40H2,1-2H3/b13-11-,19-17-,22-21-,27-25-/t41-/m0/s1

InChIKey

ILHWYNVBJNFYEM-ZXGMNUQFSA-N

Compound name

[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	673.57658	273.8
[M+Na]+	695.55852	275.4
[M+NH4]+	690.60312	274.2
[M+K]+	711.53246	276.1
[M-H]-	671.56202	259.8
[M+Na-2H]-	693.54397	272.0
[M]+	672.56875	270.5
[M]-	672.56985	270.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.57658

273.8

[M+Na]+

695.55852

275.4

[M+NH4]+

690.60312

274.2

[M+K]+

711.53246

276.1

[M-H]-

671.56202

259.8

[M+Na-2H]-

693.54397

272.0

[M]+

672.56875

270.5

[M]-

672.56985

270.5

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

Dg(22:4(7z,10z,13z,16z)/18:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe