PubChemLite - Tracylglycerol(18:2/14:1/18:2) (C53H92O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h15-20,24-27,50H,4-14,21-23,28-49H2,1-3H3/b18-15-,19-16-,20-17-,26-24-,27-25-

InChIKey

VSNPWPPZQRMPJE-RWBIAYFFSA-N

Compound name

[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (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]+	825.69668	308.0
[M+Na]+	847.67862	309.0
[M+NH4]+	842.72322	310.1
[M+K]+	863.65256	311.9
[M-H]-	823.68212	293.6
[M+Na-2H]-	845.66407	304.0
[M]+	824.68885	305.2
[M]-	824.68995	305.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

825.69668

308.0

[M+Na]+

847.67862

309.0

[M+NH4]+

842.72322

310.1

[M+K]+

863.65256

311.9

[M-H]-

823.68212

293.6

[M+Na-2H]-

845.66407

304.0

[M]+

824.68885

305.2

[M]-

824.68995

305.2

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

Tracylglycerol(18:2/14:1/18:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe