PubChemLite - Tracylglycerol(20:0/22:0/18:0) (C63H124O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C63H124O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h61H,4-60H2,1-3H3/t61-/m1/s1

InChIKey

MHRLSSVFMKLLLT-QRXDBQBNSA-N

Compound name

[(2R)-1-icosanoyloxy-3-octadecoxypropan-2-yl] 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]+	961.95218	342.8
[M+Na]+	983.93412	343.9
[M-H]-	959.93762	319.0
[M+NH4]+	978.97872	346.9
[M+K]+	999.90806	356.4
[M+H-H2O]+	943.94216	341.5
[M+HCOO]-	1005.9431	336.5
[M+CH3COO]-	1019.9588	332.4
[M+Na-2H]-	981.91957	316.8
[M]+	960.94435	345.0
[M]-	960.94545	345.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

961.95218

342.8

[M+Na]+

983.93412

343.9

[M-H]-

959.93762

319.0

[M+NH4]+

978.97872

346.9

[M+K]+

999.90806

356.4

[M+H-H2O]+

943.94216

341.5

[M+HCOO]-

1005.9431

336.5

[M+CH3COO]-

1019.9588

332.4

[M+Na-2H]-

981.91957

316.8

[M]+

960.94435

345.0

[M]-

960.94545

345.0

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

Tracylglycerol(20:0/22:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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