PubChemLite - Tracylglycerol(20:5/18:4/20:5) (C61H90O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H90O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,32-36,40-45,58H,4-6,13-15,22-24,30-31,37-39,46-57H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,35-33-,36-34-,43-40-,44-41-,45-42-

InChIKey

RQPQTMRMGUTIKU-QZHXNFIUSA-N

Compound name

[3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	919.68105	313.4
[M+Na]+	941.66299	323.9
[M-H]-	917.66649	304.9
[M+NH4]+	936.70759	324.6
[M+K]+	957.63693	328.8
[M+H-H2O]+	901.67103	313.7
[M+HCOO]-	963.67197	317.9
[M+CH3COO]-	977.68762	314.8
[M+Na-2H]-	939.64844	295.6
[M]+	918.67322	313.0
[M]-	918.67432	313.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

919.68105

313.4

[M+Na]+

941.66299

323.9

[M-H]-

917.66649

304.9

[M+NH4]+

936.70759

324.6

[M+K]+

957.63693

328.8

[M+H-H2O]+

901.67103

313.7

[M+HCOO]-

963.67197

317.9

[M+CH3COO]-

977.68762

314.8

[M+Na-2H]-

939.64844

295.6

[M]+

918.67322

313.0

[M]-

918.67432

313.0

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

Tracylglycerol(20:5/18:4/20:5)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe