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]+	593.513926	255.5
[M+Na]+	615.495868	261.0
[M-H]-	591.499374	242.5
[M+NH4]+	610.540473	258.0
[M+K]+	631.469808	262.1
[M+H-H2O]+	575.503910	255.6
[M+HCOO]-	637.504851	258.6
[M+CH3COO]-	651.520501	261.4
[M+Na-2H]-	613.481316	239.6
[M]+	592.50610142	254.6
[M]-	592.50719858	254.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.513926

255.5

[M+Na]+

615.495868

261.0

[M-H]-

591.499374

242.5

[M+NH4]+

610.540473

258.0

[M+K]+

631.469808

262.1

[M+H-H2O]+

575.503910

255.6

[M+HCOO]-

637.504851

258.6

[M+CH3COO]-

651.520501

261.4

[M+Na-2H]-

613.481316

239.6

[M]+

592.50610142

254.6

[M]-

592.50719858

254.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe