PubChemLite - Tracylglycerol(22:2/14:1/22:2) (C61H108O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H108O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-38-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15-20,24-27,58H,4-14,21-23,28-57H2,1-3H3/b18-15-,19-16-,20-17-,26-24-,27-25-

InChIKey

IDCKAPBJDPVTFY-RWBIAYFFSA-N

Compound name

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (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]+	937.82188	326.3
[M+Na]+	959.80382	331.4
[M-H]-	935.80732	310.4
[M+NH4]+	954.84842	334.6
[M+K]+	975.77776	340.7
[M+H-H2O]+	919.81186	326.3
[M+HCOO]-	981.81280	323.3
[M+CH3COO]-	995.82845	323.7
[M+Na-2H]-	957.78927	304.4
[M]+	936.81405	327.9
[M]-	936.81515	327.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

937.82188

326.3

[M+Na]+

959.80382

331.4

[M-H]-

935.80732

310.4

[M+NH4]+

954.84842

334.6

[M+K]+

975.77776

340.7

[M+H-H2O]+

919.81186

326.3

[M+HCOO]-

981.81280

323.3

[M+CH3COO]-

995.82845

323.7

[M+Na-2H]-

957.78927

304.4

[M]+

936.81405

327.9

[M]-

936.81515

327.9

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

Tracylglycerol(22:2/14:1/22:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe