PubChemLite - Tracylglycerol(16:0/22:4/16:0) (C57H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2)53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3/h16,19,25-26,28-29,33,36,54H,4-15,17-18,20-24,27,30-32,34-35,37-53H2,1-3H3/b19-16-,26-25-,29-28-,36-33-

InChIKey

OZTOROOYEIRFAB-QVVRMUBKSA-N

Compound name

1,3-di(hexadecanoyloxy)propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

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]+	883.77492	316.7
[M+Na]+	905.75686	321.8
[M-H]-	881.76036	301.5
[M+NH4]+	900.80146	324.7
[M+K]+	921.73080	330.0
[M+H-H2O]+	865.76490	317.0
[M+HCOO]-	927.76584	314.3
[M+CH3COO]-	941.78149	314.9
[M+Na-2H]-	903.74231	295.6
[M]+	882.76709	318.0
[M]-	882.76819	318.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

883.77492

316.7

[M+Na]+

905.75686

321.8

[M-H]-

881.76036

301.5

[M+NH4]+

900.80146

324.7

[M+K]+

921.73080

330.0

[M+H-H2O]+

865.76490

317.0

[M+HCOO]-

927.76584

314.3

[M+CH3COO]-

941.78149

314.9

[M+Na-2H]-

903.74231

295.6

[M]+

882.76709

318.0

[M]-

882.76819

318.0

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

Tracylglycerol(16:0/22:4/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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