PubChemLite - Tracylglycerol(20:3n6/20:2n6/20:5) (C63H102O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C63H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-21,25-30,34-35,37-38,43,46,60H,4-6,8-9,11-15,22-24,31-33,36,39-42,44-45,47-59H2,1-3H3/b10-7-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,46-43-/t60-/m1/s1

InChIKey

UTLDFQYGOHSAKY-PGXLCAQDSA-N

Compound name

[(2S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-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]+	955.77492	323.7
[M+Na]+	977.75686	331.4
[M-H]-	953.76036	311.2
[M+NH4]+	972.80146	333.5
[M+K]+	993.73080	339.2
[M+H-H2O]+	937.76490	323.7
[M+HCOO]-	999.76584	324.2
[M+CH3COO]-	1013.7815	323.8
[M+Na-2H]-	975.74231	303.4
[M]+	954.76709	324.5
[M]-	954.76819	324.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

955.77492

323.7

[M+Na]+

977.75686

331.4

[M-H]-

953.76036

311.2

[M+NH4]+

972.80146

333.5

[M+K]+

993.73080

339.2

[M+H-H2O]+

937.76490

323.7

[M+HCOO]-

999.76584

324.2

[M+CH3COO]-

1013.7815

323.8

[M+Na-2H]-

975.74231

303.4

[M]+

954.76709

324.5

[M]-

954.76819

324.5

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

Tracylglycerol(20:3n6/20:2n6/20:5)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe