PubChemLite - Tracylglycerol(20:0/20:1/18:0) (C61H118O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C61H118O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h26,29,59H,4-25,27-28,30-58H2,1-3H3/b29-26-/t59-/m1/s1

InChIKey

NJIZIGCWFXXGOO-RTYNVOTGSA-N

Compound name

[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropyl] icosanoate

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]+	931.90523	334.7
[M+Na]+	953.88717	336.7
[M-H]-	929.89067	312.4
[M+NH4]+	948.93177	339.0
[M+K]+	969.86111	347.9
[M+H-H2O]+	913.89521	333.6
[M+HCOO]-	975.89615	329.9
[M+CH3COO]-	989.91180	326.8
[M+Na-2H]-	951.87262	309.8
[M]+	930.89740	336.4
[M]-	930.89850	336.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

931.90523

334.7

[M+Na]+

953.88717

336.7

[M-H]-

929.89067

312.4

[M+NH4]+

948.93177

339.0

[M+K]+

969.86111

347.9

[M+H-H2O]+

913.89521

333.6

[M+HCOO]-

975.89615

329.9

[M+CH3COO]-

989.91180

326.8

[M+Na-2H]-

951.87262

309.8

[M]+

930.89740

336.4

[M]-

930.89850

336.4

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

Tracylglycerol(20:0/20:1/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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