PubChemLite - Tracylglycerol(24:0/14:0/20:3n6) (C61H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C61H112O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-35-37-40-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-38-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-39-36-34-32-27-25-23-20-17-14-11-8-5-2/h17,20,25,27,34,36,58H,4-16,18-19,21-24,26,28-33,35,37-57H2,1-3H3/b20-17-,27-25-,36-34-/t58-/m1/s1

InChIKey

CCYKAYZERNIDEA-FQXMZLCQSA-N

Compound name

[(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-2-tetradecanoyloxypropyl] tetracosanoate

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]+	941.85318	330.3
[M+Na]+	963.83512	334.1
[M-H]-	939.83862	312.7
[M+NH4]+	958.87972	338.0
[M+K]+	979.80906	344.4
[M+H-H2O]+	923.84316	330.2
[M+HCOO]-	985.84410	325.6
[M+CH3COO]-	999.85975	325.6
[M+Na-2H]-	961.82057	307.3
[M]+	940.84535	332.3
[M]-	940.84645	332.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

941.85318

330.3

[M+Na]+

963.83512

334.1

[M-H]-

939.83862

312.7

[M+NH4]+

958.87972

338.0

[M+K]+

979.80906

344.4

[M+H-H2O]+

923.84316

330.2

[M+HCOO]-

985.84410

325.6

[M+CH3COO]-

999.85975

325.6

[M+Na-2H]-

961.82057

307.3

[M]+

940.84535

332.3

[M]-

940.84645

332.3

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

Tracylglycerol(24:0/14:0/20:3n6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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