1-palmityl-2-acetyl-3-linoleoyl-sn-glycerol (C39H72O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)C

InChI

InChI=1S/C39H72O5/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(41)43-36-38(44-37(3)40)35-42-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h12,14,18,20,38H,4-11,13,15-17,19,21-36H2,1-3H3/b14-12-,20-18-/t38-/m1/s1

InChIKey

VZIVVVUWMAYTQX-LTIPFYSGSA-N

Compound name

[(2R)-2-acetyloxy-3-hexadecoxypropyl] (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]+	621.545236	263.5
[M+Na]+	643.527178	269.8
[M-H]-	619.530684	250.3
[M+NH4]+	638.571783	268.4
[M+K]+	659.501118	271.6
[M+H-H2O]+	603.535220	264.6
[M+HCOO]-	665.536161	267.6
[M+CH3COO]-	679.551811	269.2
[M+Na-2H]-	641.512626	247.6
[M]+	620.53741142	263.9
[M]-	620.53850858	263.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.545236

263.5

[M+Na]+

643.527178

269.8

[M-H]-

619.530684

250.3

[M+NH4]+

638.571783

268.4

[M+K]+

659.501118

271.6

[M+H-H2O]+

603.535220

264.6

[M+HCOO]-

665.536161

267.6

[M+CH3COO]-

679.551811

269.2

[M+Na-2H]-

641.512626

247.6

[M]+

620.53741142

263.9

[M]-

620.53850858

263.9

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

1-palmityl-2-acetyl-3-linoleoyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe