PubChemLite - Dg(20:1(11z)/20:3(8z,11z,14z)/0:0) (C43H76O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

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/h12,14,17-20,24,26,41,44H,3-11,13,15-16,21-23,25,27-40H2,1-2H3/b14-12-,19-17-,20-18-,26-24-/t41-/m0/s1

InChIKey

GUCWFGHNWKOBJT-VSVXWRETSA-N

Compound name

[(2S)-3-hydroxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (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	273.8
[M+Na]+	695.55852	275.4
[M+NH4]+	690.60312	274.2
[M+K]+	711.53246	276.1
[M-H]-	671.56202	259.8
[M+Na-2H]-	693.54397	272.0
[M]+	672.56875	270.5
[M]-	672.56985	270.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.57658

273.8

[M+Na]+

695.55852

275.4

[M+NH4]+

690.60312

274.2

[M+K]+

711.53246

276.1

[M-H]-

671.56202

259.8

[M+Na-2H]-

693.54397

272.0

[M]+

672.56875

270.5

[M]-

672.56985

270.5

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

Dg(20:1(11z)/20:3(8z,11z,14z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe