PubChemLite - Tracylglycerol(15:0/20:2/22:1) (C60H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C60H110O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,57H,4-16,18-19,21-24,29-56H2,1-3H3/b20-17-,27-25-,28-26-/t57-/m0/s1

InChIKey

NQJNQELUHIIOLU-JTTJBIHXSA-N

Compound name

[(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-docos-13-enoate

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]+	927.83754	327.4
[M+Na]+	949.81948	331.4
[M-H]-	925.82298	310.2
[M+NH4]+	944.86408	335.1
[M+K]+	965.79342	341.3
[M+H-H2O]+	909.82752	327.4
[M+HCOO]-	971.82846	323.1
[M+CH3COO]-	985.84411	323.2
[M+Na-2H]-	947.80493	304.8
[M]+	926.82971	329.3
[M]-	926.83081	329.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.83754

327.4

[M+Na]+

949.81948

331.4

[M-H]-

925.82298

310.2

[M+NH4]+

944.86408

335.1

[M+K]+

965.79342

341.3

[M+H-H2O]+

909.82752

327.4

[M+HCOO]-

971.82846

323.1

[M+CH3COO]-

985.84411

323.2

[M+Na-2H]-

947.80493

304.8

[M]+

926.82971

329.3

[M]-

926.83081

329.3

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

Tracylglycerol(15:0/20:2/22:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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