PubChemLite - Tracylglycerol(22:1/15:0/22:4) (C62H110O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C62H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-42-45-48-51-54-60(63)66-57-59(68-62(65)56-53-50-47-44-39-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25-28,31,33,37,40,59H,4-15,17-18,20-24,29-30,32,34-36,38-39,41-58H2,1-3H3/b19-16-,27-25-,28-26-,33-31-,40-37-/t59-/m1/s1

InChIKey

YTUJDECLAQIFQH-PQRKSCCKSA-N

Compound name

[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-pentadecanoyloxypropyl] (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]+	951.83754	336.4
[M+Na]+	973.81948	336.5
[M+NH4]+	968.86408	338.3
[M+K]+	989.79342	341.1
[M-H]-	949.82298	319.1
[M+Na-2H]-	971.80493	329.6
[M]+	950.82971	333.0
[M]-	950.83081	333.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

951.83754

336.4

[M+Na]+

973.81948

336.5

[M+NH4]+

968.86408

338.3

[M+K]+

989.79342

341.1

[M-H]-

949.82298

319.1

[M+Na-2H]-

971.80493

329.6

[M]+

950.82971

333.0

[M]-

950.83081

333.0

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

Tracylglycerol(22:1/15:0/22:4)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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