PubChemLite - Tg(21:0/a-25:0/a-25:0)[rac] (C74H144O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C74H144O6/c1-6-9-10-11-12-13-14-15-16-17-24-29-34-39-44-49-54-59-64-72(75)78-67-71(80-74(77)66-61-56-51-46-41-36-31-26-21-19-23-28-33-38-43-48-53-58-63-70(5)8-3)68-79-73(76)65-60-55-50-45-40-35-30-25-20-18-22-27-32-37-42-47-52-57-62-69(4)7-2/h69-71H,6-68H2,1-5H3/t69?,70?,71-/m0/s1

InChIKey

FHJFNYBVWLFKDO-AUNREPNESA-N

Compound name

[(2S)-3-henicosanoyloxy-2-(22-methyltetracosanoyloxy)propyl] 22-methyltetracosanoate

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]+	1130.1036	370.0
[M+Na]+	1152.0855	371.4
[M-H]-	1128.0890	348.8
[M+NH4]+	1147.1301	380.5
[M+K]+	1168.0595	389.1
[M+H-H2O]+	1112.0936	370.2
[M+HCOO]-	1174.0945	353.9
[M+CH3COO]-	1188.1102	357.8
[M+Na-2H]-	1150.0710	343.1
[M]+	1129.0958	375.9
[M]-	1129.0968	375.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1130.1036

370.0

[M+Na]+

1152.0855

371.4

[M-H]-

1128.0890

348.8

[M+NH4]+

1147.1301

380.5

[M+K]+

1168.0595

389.1

[M+H-H2O]+

1112.0936

370.2

[M+HCOO]-

1174.0945

353.9

[M+CH3COO]-

1188.1102

357.8

[M+Na-2H]-

1150.0710

343.1

[M]+

1129.0958

375.9

[M]-

1129.0968

375.9

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

Tg(21:0/a-25:0/a-25:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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