PubChemLite - Tracylglycerol(20:2/20:5/20:2) (C63H104O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H104O6/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/h9,12,16-21,25-30,36,39,45,48,60H,4-8,10-11,13-15,22-24,31-35,37-38,40-44,46-47,49-59H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,39-36-,48-45-

InChIKey

XCCCZEHGAYDWGO-CWFQFOAQSA-N

Compound name

[3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (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]+	957.79054	325.1
[M+Na]+	979.77248	332.3
[M-H]-	955.77598	311.8
[M+NH4]+	974.81708	334.7
[M+K]+	995.74642	340.5
[M+H-H2O]+	939.78052	325.2
[M+HCOO]-	1001.7815	324.8
[M+CH3COO]-	1015.7971	324.7
[M+Na-2H]-	977.75793	304.4
[M]+	956.78271	326.2
[M]-	956.78381	326.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

957.79054

325.1

[M+Na]+

979.77248

332.3

[M-H]-

955.77598

311.8

[M+NH4]+

974.81708

334.7

[M+K]+

995.74642

340.5

[M+H-H2O]+

939.78052

325.2

[M+HCOO]-

1001.7815

324.8

[M+CH3COO]-

1015.7971

324.7

[M+Na-2H]-

977.75793

304.4

[M]+

956.78271

326.2

[M]-

956.78381

326.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe