PubChemLite - Tracylglycerol(16:1/16:1/22:2) (C57H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-32-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2/h16,19-21,23-26,54H,4-15,17-18,22,27-53H2,1-3H3/b19-16-,23-20-,24-21-,26-25-/t54-/m0/s1

InChIKey

YUBPSQNVVBRHKY-NYDKXWMXSA-N

Compound name

[(2R)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] (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]+	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(16:1/16:1/22:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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