PubChemLite - Tracylglycerol(20:0/16:0/20:3n6) (C59H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(60)63-54-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,31,34,56H,4-15,17-18,20-24,26,28-30,32-33,35-55H2,1-3H3/b19-16-,27-25-,34-31-/t56-/m1/s1

InChIKey

NQPCJERCCAOGIB-DOOFBCFMSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] 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]+	913.82188	324.5
[M+Na]+	935.80382	328.7
[M-H]-	911.80732	307.7
[M+NH4]+	930.84842	332.2
[M+K]+	951.77776	338.2
[M+H-H2O]+	895.81186	324.6
[M+HCOO]-	957.81280	320.5
[M+CH3COO]-	971.82845	320.8
[M+Na-2H]-	933.78927	302.3
[M]+	912.81405	326.3
[M]-	912.81515	326.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

913.82188

324.5

[M+Na]+

935.80382

328.7

[M-H]-

911.80732

307.7

[M+NH4]+

930.84842

332.2

[M+K]+

951.77776

338.2

[M+H-H2O]+

895.81186

324.6

[M+HCOO]-

957.81280

320.5

[M+CH3COO]-

971.82845

320.8

[M+Na-2H]-

933.78927

302.3

[M]+

912.81405

326.3

[M]-

912.81515

326.3

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

Tracylglycerol(20:0/16:0/20:3n6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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