PubChemLite - Tracylglycerol(22:0/18:2/18:0) (C61H116O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C61H116O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h18,21,27,33,59H,4-17,19-20,22-26,28-32,34-58H2,1-3H3/b21-18-,33-27-/t59-/m1/s1

InChIKey

GVNOVHPRZPBICJ-FMZYJFPSSA-N

Compound name

[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-octadecoxypropyl] docosanoate

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]+	929.88954	332.3
[M+Na]+	951.87148	335.0
[M-H]-	927.87498	310.9
[M+NH4]+	946.91608	337.0
[M+K]+	967.84542	345.7
[M+H-H2O]+	911.87952	331.3
[M+HCOO]-	973.88046	328.4
[M+CH3COO]-	987.89611	325.8
[M+Na-2H]-	949.85693	308.0
[M]+	928.88171	333.9
[M]-	928.88281	333.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

929.88954

332.3

[M+Na]+

951.87148

335.0

[M-H]-

927.87498

310.9

[M+NH4]+

946.91608

337.0

[M+K]+

967.84542

345.7

[M+H-H2O]+

911.87952

331.3

[M+HCOO]-

973.88046

328.4

[M+CH3COO]-

987.89611

325.8

[M+Na-2H]-

949.85693

308.0

[M]+

928.88171

333.9

[M]-

928.88281

333.9

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

Tracylglycerol(22:0/18:2/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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