PubChemLite - Tg(22:0/i-24:0/i-24:0) (C73H142O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C73H142O6/c1-6-7-8-9-10-11-12-13-14-15-16-23-28-33-38-43-48-53-58-63-71(74)77-66-70(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)5)67-78-72(75)64-59-54-49-44-39-34-29-24-19-17-21-26-31-36-41-46-51-56-61-68(2)3/h68-70H,6-67H2,1-5H3/t70-/m1/s1

InChIKey

FVUYEOMVPRKYSM-KCKLJLPWSA-N

Compound name

[(2R)-3-docosanoyloxy-2-(22-methyltricosanoyloxy)propyl] 22-methyltricosanoate

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]+	1116.0880	367.5
[M+Na]+	1138.0699	369.0
[M-H]-	1114.0734	346.6
[M+NH4]+	1133.1145	377.9
[M+K]+	1154.0439	386.3
[M+H-H2O]+	1098.0780	367.7
[M+HCOO]-	1160.0789	351.7
[M+CH3COO]-	1174.0946	355.7
[M+Na-2H]-	1136.0554	340.8
[M]+	1115.0802	373.2
[M]-	1115.0812	373.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1116.0880

367.5

[M+Na]+

1138.0699

369.0

[M-H]-

1114.0734

346.6

[M+NH4]+

1133.1145

377.9

[M+K]+

1154.0439

386.3

[M+H-H2O]+

1098.0780

367.7

[M+HCOO]-

1160.0789

351.7

[M+CH3COO]-

1174.0946

355.7

[M+Na-2H]-

1136.0554

340.8

[M]+

1115.0802

373.2

[M]-

1115.0812

373.2

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

Tg(22:0/i-24:0/i-24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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