PubChemLite - Dg(20:3(5z,8z,11z)/20:1(11z)/0:0) (C43H76O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,23,25,29,31,41,44H,3-16,21-22,24,26-28,30,32-40H2,1-2H3/b19-17-,20-18-,25-23-,31-29-/t41-/m0/s1

InChIKey

JSFIBSBZSNVLIT-KKQWTLIESA-N

Compound name

[(2S)-1-hydroxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (Z)-icos-11-enoate

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	271.2
[M+Na]+	695.55852	276.9
[M-H]-	671.56202	257.6
[M+NH4]+	690.60312	274.2
[M+K]+	711.53246	279.5
[M+H-H2O]+	655.56656	270.7
[M+HCOO]-	717.56750	273.7
[M+CH3COO]-	731.58315	275.4
[M+Na-2H]-	693.54397	253.9
[M]+	672.56875	269.8
[M]-	672.56985	269.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.57658

271.2

[M+Na]+

695.55852

276.9

[M-H]-

671.56202

257.6

[M+NH4]+

690.60312

274.2

[M+K]+

711.53246

279.5

[M+H-H2O]+

655.56656

270.7

[M+HCOO]-

717.56750

273.7

[M+CH3COO]-

731.58315

275.4

[M+Na-2H]-

693.54397

253.9

[M]+

672.56875

269.8

[M]-

672.56985

269.8

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)/20:1(11z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe