PubChemLite - Tracylglycerol(15:0/20:3n6/14:1) (C52H92O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C52H92O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-31-34-37-40-43-46-52(55)58-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h15-16,18-19,24-25,27-28,49H,4-14,17,20-23,26,29-48H2,1-3H3/b18-15-,19-16-,25-24-,28-27-/t49-/m1/s1

InChIKey

QZKAUADUGJHPQT-GDFQCWDFSA-N

Compound name

[(2S)-1-pentadecanoyloxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

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]+	813.69668	301.8
[M+Na]+	835.67862	307.7
[M-H]-	811.68212	288.3
[M+NH4]+	830.72322	309.8
[M+K]+	851.65256	313.8
[M+H-H2O]+	795.68666	302.5
[M+HCOO]-	857.68760	301.1
[M+CH3COO]-	871.70325	302.3
[M+Na-2H]-	833.66407	282.5
[M]+	812.68885	302.6
[M]-	812.68995	302.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

813.69668

301.8

[M+Na]+

835.67862

307.7

[M-H]-

811.68212

288.3

[M+NH4]+

830.72322

309.8

[M+K]+

851.65256

313.8

[M+H-H2O]+

795.68666

302.5

[M+HCOO]-

857.68760

301.1

[M+CH3COO]-

871.70325

302.3

[M+Na-2H]-

833.66407

282.5

[M]+

812.68885

302.6

[M]-

812.68995

302.6

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

Tracylglycerol(15:0/20:3n6/14:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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