PubChemLite - Dg(18:3(6z,9z,12z)/16:0/0:0) (C37H66O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,35,38H,3-10,12,14-16,19-20,22,24-34H2,1-2H3/b13-11-,18-17-,23-21-/t35-/m0/s1

InChIKey

NFVDEXJHCNKRNB-XEQVECQLSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-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]+	591.49828	255.8
[M+Na]+	613.48022	257.5
[M+NH4]+	608.52482	256.4
[M+K]+	629.45416	257.2
[M-H]-	589.48372	242.9
[M+Na-2H]-	611.46567	255.5
[M]+	590.49045	252.7
[M]-	590.49155	252.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.49828

255.8

[M+Na]+

613.48022

257.5

[M+NH4]+

608.52482

256.4

[M+K]+

629.45416

257.2

[M-H]-

589.48372

242.9

[M+Na-2H]-

611.46567

255.5

[M]+

590.49045

252.7

[M]-

590.49155

252.7

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

Dg(18:3(6z,9z,12z)/16:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe