PubChemLite - Tracylglycerol(22:2/18:2/18:0) (C61H112O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H112O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h16,18-19,21,25,27-28,33,59H,4-15,17,20,22-24,26,29-32,34-58H2,1-3H3/b19-16-,21-18-,28-25-,33-27-/t59-/m1/s1

InChIKey

TYXIHILEHYUILL-IFRPMBHZSA-N

Compound name

[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-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]+	925.85823	328.0
[M+Na]+	947.84017	331.8
[M-H]-	923.84367	308.2
[M+NH4]+	942.88477	333.2
[M+K]+	963.81411	341.6
[M+H-H2O]+	907.84821	327.1
[M+HCOO]-	969.84915	325.7
[M+CH3COO]-	983.86480	324.0
[M+Na-2H]-	945.82562	304.7
[M]+	924.85040	329.1
[M]-	924.85150	329.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

925.85823

328.0

[M+Na]+

947.84017

331.8

[M-H]-

923.84367

308.2

[M+NH4]+

942.88477

333.2

[M+K]+

963.81411

341.6

[M+H-H2O]+

907.84821

327.1

[M+HCOO]-

969.84915

325.7

[M+CH3COO]-

983.86480

324.0

[M+Na-2H]-

945.82562

304.7

[M]+

924.85040

329.1

[M]-

924.85150

329.1

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

Tracylglycerol(22:2/18:2/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe