PubChemLite - Tracylglycerol(22:2/20:0/22:2) (C67H122O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C67H122O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,64H,4-15,18,21-24,27,30-63H2,1-3H3/b19-16-,20-17-,28-25-,29-26-

InChIKey

JWNYZYJWACECQF-XEUHHCTMSA-N

Compound name

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-icosanoyloxypropyl] (13Z,16Z)-docosa-13,16-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]+	1023.9314	344.8
[M+Na]+	1045.9133	348.4
[M-H]-	1021.9169	326.0
[M+NH4]+	1040.9580	352.9
[M+K]+	1061.8873	360.6
[M+H-H2O]+	1005.9214	344.3
[M+HCOO]-	1067.9223	338.9
[M+CH3COO]-	1081.9380	338.7
[M+Na-2H]-	1043.8988	320.4
[M]+	1022.9236	347.6
[M]-	1022.9247	347.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1023.9314

344.8

[M+Na]+

1045.9133

348.4

[M-H]-

1021.9169

326.0

[M+NH4]+

1040.9580

352.9

[M+K]+

1061.8873

360.6

[M+H-H2O]+

1005.9214

344.3

[M+HCOO]-

1067.9223

338.9

[M+CH3COO]-

1081.9380

338.7

[M+Na-2H]-

1043.8988

320.4

[M]+

1022.9236

347.6

[M]-

1022.9247

347.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe