PubChemLite - 1-heptadecanoyl-2,3-didocosanoyl-sn-glycerol (C64H124O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C64H124O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h61H,4-60H2,1-3H3/t61-/m1/s1

InChIKey

VOPZDNBBRZSVRD-QRXDBQBNSA-N

Compound name

[(2R)-2-docosanoyloxy-3-heptadecanoyloxypropyl] 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	345.3
[M+Na]+	1011.9290	347.0
[M-H]-	987.93252	324.3
[M+NH4]+	1006.9736	352.2
[M+K]+	1027.9030	359.8
[M+H-H2O]+	971.93706	344.9
[M+HCOO]-	1033.9380	337.1
[M+CH3COO]-	1047.9537	335.3
[M+Na-2H]-	1009.9145	319.9
[M]+	988.93925	348.4
[M]-	988.94035	348.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

989.94708

345.3

[M+Na]+

1011.9290

347.0

[M-H]-

987.93252

324.3

[M+NH4]+

1006.9736

352.2

[M+K]+

1027.9030

359.8

[M+H-H2O]+

971.93706

344.9

[M+HCOO]-

1033.9380

337.1

[M+CH3COO]-

1047.9537

335.3

[M+Na-2H]-

1009.9145

319.9

[M]+

988.93925

348.4

[M]-

988.94035

348.4

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

1-heptadecanoyl-2,3-didocosanoyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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