PubChemLite - Dg(20:3(5z,8z,11z)/18:0/0:0) (C41H74O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H74O5/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/h17,19,22-23,27,29,39,42H,3-16,18,20-21,24-26,28,30-38H2,1-2H3/b19-17-,23-22-,29-27-/t39-/m0/s1

InChIKey

XETDMMRJZHSQDJ-AXJZTWIWSA-N

Compound name

[(2S)-3-hydroxy-2-octadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

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]+	647.56093	269.3
[M+Na]+	669.54287	270.7
[M+NH4]+	664.58747	269.8
[M+K]+	685.51681	271.1
[M-H]-	645.54637	255.2
[M+Na-2H]-	667.52832	267.7
[M]+	646.55310	265.9
[M]-	646.55420	265.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.56093

269.3

[M+Na]+

669.54287

270.7

[M+NH4]+

664.58747

269.8

[M+K]+

685.51681

271.1

[M-H]-

645.54637

255.2

[M+Na-2H]-

667.52832

267.7

[M]+

646.55310

265.9

[M]-

646.55420

265.9

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

Dg(20:3(5z,8z,11z)/18:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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