PubChemLite - Dg(14:0/18:3(9z,12z,15z)/0:0) (C35H62O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C35H62O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,33,36H,3-4,6,8-10,12,14-15,18-32H2,1-2H3/b7-5-,13-11-,17-16-/t33-/m0/s1

InChIKey

UBVNVODYHAMTDT-IRAKIBEVSA-N

Compound name

[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

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]+	563.46698	246.5
[M+Na]+	585.44892	253.0
[M-H]-	561.45242	235.1
[M+NH4]+	580.49352	249.4
[M+K]+	601.42286	252.8
[M+H-H2O]+	545.45696	246.9
[M+HCOO]-	607.45790	251.3
[M+CH3COO]-	621.47355	254.5
[M+Na-2H]-	583.43437	232.0
[M]+	562.45915	245.5
[M]-	562.46025	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.46698

246.5

[M+Na]+

585.44892

253.0

[M-H]-

561.45242

235.1

[M+NH4]+

580.49352

249.4

[M+K]+

601.42286

252.8

[M+H-H2O]+

545.45696

246.9

[M+HCOO]-

607.45790

251.3

[M+CH3COO]-

621.47355

254.5

[M+Na-2H]-

583.43437

232.0

[M]+

562.45915

245.5

[M]-

562.46025

245.5

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

Dg(14:0/18:3(9z,12z,15z)/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe