PubChemLite - Tg(a-21:0/22:0/18:0)[rac] (C64H124O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C64H124O6/c1-5-8-10-12-14-16-18-20-22-23-24-25-27-33-37-41-45-49-53-57-64(67)70-61(58-68-62(65)55-51-47-43-39-35-31-26-21-19-17-15-13-11-9-6-2)59-69-63(66)56-52-48-44-40-36-32-29-28-30-34-38-42-46-50-54-60(4)7-3/h60-61H,5-59H2,1-4H3/t60?,61-/m1/s1

InChIKey

HVWPJMCHVVDPBS-MBLVYYNZSA-N

Compound name

[(2R)-1-(18-methylicosanoyloxy)-3-octadecanoyloxypropan-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]+	989.94708	344.5
[M+Na]+	1011.9290	346.7
[M-H]-	987.93252	325.0
[M+NH4]+	1006.9736	353.0
[M+K]+	1027.9030	360.0
[M+H-H2O]+	971.93706	344.7
[M+HCOO]-	1033.9380	333.9
[M+CH3COO]-	1047.9537	335.7
[M+Na-2H]-	1009.9145	319.8
[M]+	988.93925	348.0
[M]-	988.94035	348.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

989.94708

344.5

[M+Na]+

1011.9290

346.7

[M-H]-

987.93252

325.0

[M+NH4]+

1006.9736

353.0

[M+K]+

1027.9030

360.0

[M+H-H2O]+

971.93706

344.7

[M+HCOO]-

1033.9380

333.9

[M+CH3COO]-

1047.9537

335.7

[M+Na-2H]-

1009.9145

319.8

[M]+

988.93925

348.0

[M]-

988.94035

348.0

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

Tg(a-21:0/22:0/18:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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