PubChemLite - Dg(20:4(5z,8z,11z,14z)/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)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

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/h11-14,17-19,21-23,27,29,39,42H,3-10,15-16,20,24-26,28,30-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-,23-22-,29-27-/t39-/m0/s1

InChIKey

IRDZWZNFELPJCK-JIPPLWADSA-N

Compound name

[(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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	262.6
[M+Na]+	663.49587	265.3
[M+NH4]+	658.54047	263.0
[M+K]+	679.46981	265.4
[M-H]-	639.49937	250.7
[M+Na-2H]-	661.48132	262.3
[M]+	640.50610	260.0
[M]-	640.50720	260.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.51393

262.6

[M+Na]+

663.49587

265.3

[M+NH4]+

658.54047

263.0

[M+K]+

679.46981

265.4

[M-H]-

639.49937

250.7

[M+Na-2H]-

661.48132

262.3

[M]+

640.50610

260.0

[M]-

640.50720

260.0

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

Dg(20:4(5z,8z,11z,14z)/18:2(9z,12z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe