PubChemLite - Tracylglycerol(22:1/20:3n6/22:1) (C67H120O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C67H120O6/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/h18,21,25-30,40,43,64H,4-17,19-20,22-24,31-39,41-42,44-63H2,1-3H3/b21-18-,28-25-,29-26-,30-27-,43-40-

InChIKey

YDOXFHDZJBCUAC-SXRQMBKPSA-N

Compound name

[3-[(Z)-docos-13-enoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (Z)-docos-13-enoate

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]+	1021.9158	342.8
[M+Na]+	1043.8977	347.0
[M-H]-	1019.9012	324.8
[M+NH4]+	1038.9423	351.2
[M+K]+	1059.8717	358.7
[M+H-H2O]+	1003.9058	342.4
[M+HCOO]-	1065.9067	337.8
[M+CH3COO]-	1079.9224	337.9
[M+Na-2H]-	1041.8832	319.0
[M]+	1020.9080	345.4
[M]-	1020.9090	345.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1021.9158

342.8

[M+Na]+

1043.8977

347.0

[M-H]-

1019.9012

324.8

[M+NH4]+

1038.9423

351.2

[M+K]+

1059.8717

358.7

[M+H-H2O]+

1003.9058

342.4

[M+HCOO]-

1065.9067

337.8

[M+CH3COO]-

1079.9224

337.9

[M+Na-2H]-

1041.8832

319.0

[M]+

1020.9080

345.4

[M]-

1020.9090

345.4

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

Tracylglycerol(22:1/20:3n6/22:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe