PubChemLite - Tracylglycerol(20:0/15:0/16:1) (C54H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C54H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-33-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-31-24-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-23-20-17-14-11-8-5-2/h20,23,51H,4-19,21-22,24-50H2,1-3H3/b23-20-/t51-/m1/s1

InChIKey

HREUUVCMFUGBOQ-FECCDXIYSA-N

Compound name

[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-pentadecanoyloxypropyl] icosanoate

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]+	847.77492	318.8
[M+Na]+	869.75686	317.9
[M+NH4]+	864.80146	321.0
[M+K]+	885.73080	321.5
[M-H]-	845.76036	301.0
[M+Na-2H]-	867.74231	312.8
[M]+	846.76709	314.9
[M]-	846.76819	314.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

847.77492

318.8

[M+Na]+

869.75686

317.9

[M+NH4]+

864.80146

321.0

[M+K]+

885.73080

321.5

[M-H]-

845.76036

301.0

[M+Na-2H]-

867.74231

312.8

[M]+

846.76709

314.9

[M]-

846.76819

314.9

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

Tracylglycerol(20:0/15:0/16:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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