PubChemLite - Tracylglycerol(22:5n3/18:2n6/22:5n3) (C65H102O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C65H102O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-29,32-36,39-40,42-43,62H,4-6,9,12-15,22-24,30-31,37-38,41,44-61H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,34-32-,35-33-,36-27-,42-39-,43-40-

InChIKey

ZUNWODIBMWYUGB-SQSZVPJQSA-N

Compound name

[3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-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]+	979.77492	326.4
[M+Na]+	1001.7569	335.0
[M-H]-	977.76036	314.8
[M+NH4]+	996.80146	336.9
[M+K]+	1017.7308	342.6
[M+H-H2O]+	961.76490	326.4
[M+HCOO]-	1023.7658	327.8
[M+CH3COO]-	1037.7815	326.7
[M+Na-2H]-	999.74231	306.4
[M]+	978.76709	327.1
[M]-	978.76819	327.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

979.77492

326.4

[M+Na]+

1001.7569

335.0

[M-H]-

977.76036

314.8

[M+NH4]+

996.80146

336.9

[M+K]+

1017.7308

342.6

[M+H-H2O]+

961.76490

326.4

[M+HCOO]-

1023.7658

327.8

[M+CH3COO]-

1037.7815

326.7

[M+Na-2H]-

999.74231

306.4

[M]+

978.76709

327.1

[M]-

978.76819

327.1

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

Tracylglycerol(22:5n3/18:2n6/22:5n3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe