PubChemLite - Tg(20:0/a-25:0/22:0)[rac] (C70H136O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C70H136O6/c1-5-8-10-12-14-16-18-20-22-24-25-30-34-38-42-46-50-54-58-62-69(72)75-65-67(64-74-68(71)61-57-53-49-45-41-37-33-28-23-21-19-17-15-13-11-9-6-2)76-70(73)63-59-55-51-47-43-39-35-31-27-26-29-32-36-40-44-48-52-56-60-66(4)7-3/h66-67H,5-65H2,1-4H3/t66?,67-/m0/s1

InChIKey

RTJGKOSPCDVUTD-VCOVODAVSA-N

Compound name

[(2S)-1-docosanoyloxy-3-icosanoyloxypropan-2-yl] 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]+	1074.0410	360.7
[M+Na]+	1096.0229	362.1
[M-H]-	1072.0264	339.2
[M+NH4]+	1091.0675	369.4
[M+K]+	1111.9969	377.8
[M+H-H2O]+	1056.0310	360.5
[M+HCOO]-	1118.0319	348.2
[M+CH3COO]-	1132.0476	349.0
[M+Na-2H]-	1094.0084	334.2
[M]+	1073.0332	365.3
[M]-	1073.0342	365.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1074.0410

360.7

[M+Na]+

1096.0229

362.1

[M-H]-

1072.0264

339.2

[M+NH4]+

1091.0675

369.4

[M+K]+

1111.9969

377.8

[M+H-H2O]+

1056.0310

360.5

[M+HCOO]-

1118.0319

348.2

[M+CH3COO]-

1132.0476

349.0

[M+Na-2H]-

1094.0084

334.2

[M]+

1073.0332

365.3

[M]-

1073.0342

365.3

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

Tg(20:0/a-25:0/22:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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