PubChemLite - Dg(18:2(9z,12z)/16:0/0:0) (C37H68O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H68O5/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/h11,13,17-18,35,38H,3-10,12,14-16,19-34H2,1-2H3/b13-11-,18-17-/t35-/m0/s1

InChIKey

AOSFXHKYBDUOSU-YAIZGCQRSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	593.51393	258.2
[M+Na]+	615.49587	259.4
[M+NH4]+	610.54047	258.8
[M+K]+	631.46981	259.2
[M-H]-	591.49937	244.5
[M+Na-2H]-	613.48132	257.4
[M]+	592.50610	254.7
[M]-	592.50720	254.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.51393

258.2

[M+Na]+

615.49587

259.4

[M+NH4]+

610.54047

258.8

[M+K]+

631.46981

259.2

[M-H]-

591.49937

244.5

[M+Na-2H]-

613.48132

257.4

[M]+

592.50610

254.7

[M]-

592.50720

254.7

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

Dg(18:2(9z,12z)/16:0/0:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe