PubChemLite - Tracylglycerol(15:0/22:1/24:1) (C64H120O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C64H120O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-35-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-38-36-33-30-28-26-23-20-17-14-11-8-5-2/h25-28,61H,4-24,29-60H2,1-3H3/b27-25-,28-26-/t61-/m0/s1

InChIKey

KCEKYYMOTIUAOR-IRVPXVQWSA-N

Compound name

[(2S)-2-[(Z)-docos-13-enoyl]oxy-3-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]+	985.91578	340.8
[M+Na]+	1007.8977	343.6
[M-H]-	983.90122	321.4
[M+NH4]+	1002.9423	348.3
[M+K]+	1023.8717	355.6
[M+H-H2O]+	967.90576	340.5
[M+HCOO]-	1029.9067	334.3
[M+CH3COO]-	1043.9224	333.6
[M+Na-2H]-	1005.8832	316.4
[M]+	984.90795	343.5
[M]-	984.90905	343.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

985.91578

340.8

[M+Na]+

1007.8977

343.6

[M-H]-

983.90122

321.4

[M+NH4]+

1002.9423

348.3

[M+K]+

1023.8717

355.6

[M+H-H2O]+

967.90576

340.5

[M+HCOO]-

1029.9067

334.3

[M+CH3COO]-

1043.9224

333.6

[M+Na-2H]-

1005.8832

316.4

[M]+

984.90795

343.5

[M]-

984.90905

343.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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