PubChemLite - Tg(21:0/a-21:0/22:0)[rac] (C67H130O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C67H130O6/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-35-39-43-47-51-55-59-66(69)72-62-64(73-67(70)60-56-52-48-44-40-36-32-31-33-37-41-45-49-53-57-63(4)7-3)61-71-65(68)58-54-50-46-42-38-34-29-27-25-23-21-19-17-15-13-11-9-6-2/h63-64H,5-62H2,1-4H3/t63?,64-/m0/s1

InChIKey

PZOCIWLOXHSIHP-DKTRMEIRSA-N

Compound name

[(2S)-3-henicosanoyloxy-2-(18-methylicosanoyloxy)propyl] 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]+	1031.9940	352.7
[M+Na]+	1053.9759	354.5
[M-H]-	1029.9794	332.2
[M+NH4]+	1049.0205	361.3
[M+K]+	1069.9499	369.0
[M+H-H2O]+	1013.9840	352.7
[M+HCOO]-	1075.9849	341.2
[M+CH3COO]-	1090.0006	342.5
[M+Na-2H]-	1051.9614	327.1
[M]+	1030.9862	356.7
[M]-	1030.9872	356.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1031.9940

352.7

[M+Na]+

1053.9759

354.5

[M-H]-

1029.9794

332.2

[M+NH4]+

1049.0205

361.3

[M+K]+

1069.9499

369.0

[M+H-H2O]+

1013.9840

352.7

[M+HCOO]-

1075.9849

341.2

[M+CH3COO]-

1090.0006

342.5

[M+Na-2H]-

1051.9614

327.1

[M]+

1030.9862

356.7

[M]-

1030.9872

356.7

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-21:0/22:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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