PubChemLite - Tracylglycerol(22:2/16:0/22:2) (C63H114O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,60H,4-15,18,21-24,29-59H2,1-3H3/b19-16-,20-17-,27-25-,28-26-

InChIKey

TXHGTEXFFQXVMR-YBQWMRSQSA-N

Compound name

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-hexadecanoyloxypropyl] (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]+	967.86878	341.1
[M+Na]+	989.85072	340.7
[M+NH4]+	984.89532	343.0
[M+K]+	1005.8247	345.6
[M-H]-	965.85422	322.7
[M+Na-2H]-	987.83617	333.6
[M]+	966.86095	337.4
[M]-	966.86205	337.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

967.86878

341.1

[M+Na]+

989.85072

340.7

[M+NH4]+

984.89532

343.0

[M+K]+

1005.8247

345.6

[M-H]-

965.85422

322.7

[M+Na-2H]-

987.83617

333.6

[M]+

966.86095

337.4

[M]-

966.86205

337.4

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

Tracylglycerol(22:2/16:0/22:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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