PubChemLite - Dg(22:1(13z)/18:3(6z,9z,12z)/0:0) (C43H76O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,17-19,23,28,30,41,44H,3-11,13,15-16,20-22,24-27,29,31-40H2,1-2H3/b14-12-,19-17-,23-18-,30-28-/t41-/m0/s1

InChIKey

KDNDIKPAWMWNEU-KKMJWZOUSA-N

Compound name

[(2S)-3-hydroxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-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(22:1(13z)/18:3(6z,9z,12z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe