PubChemLite - Diacylglycerol(18:2n6/20:0) (C41H76O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,39,42H,3-11,13,15-17,19-20,22-38H2,1-2H3/b14-12-,21-18-/t39-/m0/s1

InChIKey

ZNOIOLWTHOFTSX-LWXJMYDFSA-N

Compound name

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

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]+	649.57658	271.6
[M+Na]+	671.55852	272.4
[M+NH4]+	666.60312	272.1
[M+K]+	687.53246	273.0
[M-H]-	647.56202	256.7
[M+Na-2H]-	669.54397	269.5
[M]+	648.56875	267.9
[M]-	648.56985	267.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.57658

271.6

[M+Na]+

671.55852

272.4

[M+NH4]+

666.60312

272.1

[M+K]+

687.53246

273.0

[M-H]-

647.56202

256.7

[M+Na-2H]-

669.54397

269.5

[M]+

648.56875

267.9

[M]-

648.56985

267.9

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

Diacylglycerol(18:2n6/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe