Dg(18:2/19:0/0:0)[iso2] (C40H74O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38,41H,3-11,13,15-17,19,21-37H2,1-2H3/b14-12-,20-18-/t38-/m0/s1

InChIKey

POUAHHJZGDDVDO-JDSXTDHXSA-N

Compound name

[(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] nonadecanoate

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]+	635.560926	265.6
[M+Na]+	657.542868	270.6
[M-H]-	633.546374	251.5
[M+NH4]+	652.587473	268.1
[M+K]+	673.516808	272.9
[M+H-H2O]+	617.550910	265.4
[M+HCOO]-	679.551851	267.5
[M+CH3COO]-	693.567501	269.6
[M+Na-2H]-	655.528316	248.5
[M]+	634.55310142	264.6
[M]-	634.55419858	264.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.560926

265.6

[M+Na]+

657.542868

270.6

[M-H]-

633.546374

251.5

[M+NH4]+

652.587473

268.1

[M+K]+

673.516808

272.9

[M+H-H2O]+

617.550910

265.4

[M+HCOO]-

679.551851

267.5

[M+CH3COO]-

693.567501

269.6

[M+Na-2H]-

655.528316

248.5

[M]+

634.55310142

264.6

[M]-

634.55419858

264.6

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

Dg(18:2/19:0/0:0)[iso2]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe