Dg(20:3(8z,11z,14z)/16:0/0:0) (C39H70O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,37,40H,3-10,12,14-16,19,21,23-36H2,1-2H3/b13-11-,18-17-,22-20-/t37-/m0/s1

InChIKey

RSRFHHURQVDURZ-JKUSIIDJSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-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]+	619.529616	260.1
[M+Na]+	641.511558	265.9
[M-H]-	617.515064	247.2
[M+NH4]+	636.556163	262.9
[M+K]+	657.485498	267.3
[M+H-H2O]+	601.519600	260.0
[M+HCOO]-	663.520541	263.3
[M+CH3COO]-	677.536191	265.7
[M+Na-2H]-	639.497006	243.9
[M]+	618.52179142	258.9
[M]-	618.52288858	258.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.529616

260.1

[M+Na]+

641.511558

265.9

[M-H]-

617.515064

247.2

[M+NH4]+

636.556163

262.9

[M+K]+

657.485498

267.3

[M+H-H2O]+

601.519600

260.0

[M+HCOO]-

663.520541

263.3

[M+CH3COO]-

677.536191

265.7

[M+Na-2H]-

639.497006

243.9

[M]+

618.52179142

258.9

[M]-

618.52288858

258.9

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

Dg(20:3(8z,11z,14z)/16:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe