Mg(0:0/24:6(6z,9z,12z,15z,18z,21z)/0:0) (C28H44O4)

Structural Information

Molecular Formula

SMILES

CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(CO)CO

InChI

InChI=1S/C28H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)32-27(25-29)26-30/h4-5,7-8,10-11,13-14,16-17,19-20,27,29-30H,2-3,6,9,12,15,18,21-26H2,1H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-

InChIKey

AVASJSIRAIRDIT-JDPCYWKWSA-N

Compound name

1,3-dihydroxypropan-2-yl (6Z,9Z,12Z,15Z,18Z,21Z)-pentacosa-6,9,12,15,18,21-hexaenoate

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]+	445.331246	220.5
[M+Na]+	467.313188	222.6
[M-H]-	443.316694	205.1
[M+NH4]+	462.357793	213.9
[M+K]+	483.287128	210.8
[M+H-H2O]+	427.321230	212.7
[M+HCOO]-	489.322171	224.5
[M+CH3COO]-	503.337821	226.9
[M+Na-2H]-	465.298636	212.9
[M]+	444.32342142	212.3
[M]-	444.32451858	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.331246

220.5

[M+Na]+

467.313188

222.6

[M-H]-

443.316694

205.1

[M+NH4]+

462.357793

213.9

[M+K]+

483.287128

210.8

[M+H-H2O]+

427.321230

212.7

[M+HCOO]-

489.322171

224.5

[M+CH3COO]-

503.337821

226.9

[M+Na-2H]-

465.298636

212.9

[M]+

444.32342142

212.3

[M]-

444.32451858

212.3

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

Mg(0:0/24:6(6z,9z,12z,15z,18z,21z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe