PubChemLite - Tracylglycerol(22:1/15:0/22:2) (C62H114O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C62H114O6/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/h16,19,25-28,59H,4-15,17-18,20-24,29-58H2,1-3H3/b19-16-,27-25-,28-26-/t59-/m1/s1

InChIKey

QCJNHNKJSHUPIE-AUSRIQRISA-N

Compound name

[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]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]+	955.86878	333.1
[M+Na]+	977.85072	336.8
[M-H]-	953.85422	315.2
[M+NH4]+	972.89532	340.8
[M+K]+	993.82466	347.5
[M+H-H2O]+	937.85876	332.9
[M+HCOO]-	999.85970	328.1
[M+CH3COO]-	1013.8754	328.0
[M+Na-2H]-	975.83617	309.8
[M]+	954.86095	335.3
[M]-	954.86205	335.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

955.86878

333.1

[M+Na]+

977.85072

336.8

[M-H]-

953.85422

315.2

[M+NH4]+

972.89532

340.8

[M+K]+

993.82466

347.5

[M+H-H2O]+

937.85876

332.9

[M+HCOO]-

999.85970

328.1

[M+CH3COO]-

1013.8754

328.0

[M+Na-2H]-

975.83617

309.8

[M]+

954.86095

335.3

[M]-

954.86205

335.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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