PubChemLite - Tracylglycerol(24:1/15:0/22:2) (C64H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C64H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-40-43-45-48-51-54-57-63(66)69-60-61(70-64(67)58-55-52-49-46-41-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-42-39-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h17,20,25-28,61H,4-16,18-19,21-24,29-60H2,1-3H3/b20-17-,27-25-,28-26-/t61-/m1/s1

InChIKey

KSXXIGZHTWNGAO-RNYWEOEBSA-N

Compound name

[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-pentadecanoyloxypropyl] (Z)-tetracos-15-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]+	983.90008	338.7
[M+Na]+	1005.8820	342.1
[M-H]-	981.88552	320.1
[M+NH4]+	1000.9266	346.4
[M+K]+	1021.8560	353.6
[M+H-H2O]+	965.89006	338.4
[M+HCOO]-	1027.8910	333.0
[M+CH3COO]-	1041.9067	332.7
[M+Na-2H]-	1003.8675	314.8
[M]+	982.89225	341.1
[M]-	982.89335	341.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

983.90008

338.7

[M+Na]+

1005.8820

342.1

[M-H]-

981.88552

320.1

[M+NH4]+

1000.9266

346.4

[M+K]+

1021.8560

353.6

[M+H-H2O]+

965.89006

338.4

[M+HCOO]-

1027.8910

333.0

[M+CH3COO]-

1041.9067

332.7

[M+Na-2H]-

1003.8675

314.8

[M]+

982.89225

341.1

[M]-

982.89335

341.1

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

Tracylglycerol(24:1/15:0/22:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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