PubChemLite - Tracylglycerol(22:1/20:1/22:1) (C67H124O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C67H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-64(73-67(70)61-58-55-52-49-46-43-40-35-30-27-24-21-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h25-30,64H,4-24,31-63H2,1-3H3/b28-25-,29-26-,30-27-

InChIKey

CPPZQTMBICOAJQ-IUPFWZBJSA-N

Compound name

[3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-13-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]+	1025.9471	354.4
[M+Na]+	1047.9290	353.2
[M+NH4]+	1042.9736	356.2
[M+K]+	1063.9030	359.0
[M-H]-	1023.9325	334.1
[M+Na-2H]-	1045.9145	345.4
[M]+	1024.9393	350.1
[M]-	1024.9403	350.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1025.9471

354.4

[M+Na]+

1047.9290

353.2

[M+NH4]+

1042.9736

356.2

[M+K]+

1063.9030

359.0

[M-H]-

1023.9325

334.1

[M+Na-2H]-

1045.9145

345.4

[M]+

1024.9393

350.1

[M]-

1024.9403

350.1

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

Tracylglycerol(22:1/20:1/22:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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