PubChemLite - Dg(20:4(8z,11z,14z,17z)/18:2(9z,12z)/0:0) (C41H68O5)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,39,42H,3-4,6,8-10,15-16,20,24-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,21-18-,23-22-/t39-/m0/s1

InChIKey

HOAWEJZWXPKSQB-WJVKJRFCSA-N

Compound name

[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-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]+	641.51393	260.7
[M+Na]+	663.49587	268.0
[M-H]-	639.49937	249.6
[M+NH4]+	658.54047	264.5
[M+K]+	679.46981	268.9
[M+H-H2O]+	623.50391	260.6
[M+HCOO]-	685.50485	265.8
[M+CH3COO]-	699.52050	267.5
[M+Na-2H]-	661.48132	245.3
[M]+	640.50610	259.0
[M]-	640.50720	259.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.51393

260.7

[M+Na]+

663.49587

268.0

[M-H]-

639.49937

249.6

[M+NH4]+

658.54047

264.5

[M+K]+

679.46981

268.9

[M+H-H2O]+

623.50391

260.6

[M+HCOO]-

685.50485

265.8

[M+CH3COO]-

699.52050

267.5

[M+Na-2H]-

661.48132

245.3

[M]+

640.50610

259.0

[M]-

640.50720

259.0

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

Dg(20:4(8z,11z,14z,17z)/18:2(9z,12z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe