PubChemLite - Dg(18:3(6z,9z,12z)/20:0/0:0) (C41H74O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,25,27,39,42H,3-11,13,15-17,19-20,22-24,26,28-38H2,1-2H3/b14-12-,21-18-,27-25-/t39-/m0/s1

InChIKey

AHFXSFABMNMUBM-WIYORBNSSA-N

Compound name

[(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] icosanoate

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	266.7
[M+Na]+	669.54287	272.2
[M-H]-	645.54637	253.1
[M+NH4]+	664.58747	269.5
[M+K]+	685.51681	274.4
[M+H-H2O]+	629.55091	266.4
[M+HCOO]-	691.55185	269.1
[M+CH3COO]-	705.56750	271.1
[M+Na-2H]-	667.52832	249.7
[M]+	646.55310	265.5
[M]-	646.55420	265.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.56093

266.7

[M+Na]+

669.54287

272.2

[M-H]-

645.54637

253.1

[M+NH4]+

664.58747

269.5

[M+K]+

685.51681

274.4

[M+H-H2O]+

629.55091

266.4

[M+HCOO]-

691.55185

269.1

[M+CH3COO]-

705.56750

271.1

[M+Na-2H]-

667.52832

249.7

[M]+

646.55310

265.5

[M]-

646.55420

265.5

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

Dg(18:3(6z,9z,12z)/20:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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