PubChemLite - Tg(a-25:0/22:0/i-17:0)[rac] (C67H130O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C67H130O6/c1-6-8-9-10-11-12-13-14-15-16-17-22-25-28-33-39-44-49-54-59-67(70)73-64(61-72-66(69)58-53-48-43-38-34-29-30-35-40-45-50-55-62(3)4)60-71-65(68)57-52-47-42-37-32-27-24-21-19-18-20-23-26-31-36-41-46-51-56-63(5)7-2/h62-64H,6-61H2,1-5H3/t63?,64-/m0/s1

InChIKey

IYICMSOEIAVMTN-DKTRMEIRSA-N

Compound name

[(2S)-2-docosanoyloxy-3-(15-methylhexadecanoyloxy)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]+	1031.9940	351.7
[M+Na]+	1053.9759	354.0
[M-H]-	1029.9794	332.8
[M+NH4]+	1049.0205	362.0
[M+K]+	1069.9499	369.1
[M+H-H2O]+	1013.9840	352.3
[M+HCOO]-	1075.9849	337.8
[M+CH3COO]-	1090.0006	342.8
[M+Na-2H]-	1051.9614	326.8
[M]+	1030.9862	356.1
[M]-	1030.9872	356.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1031.9940

351.7

[M+Na]+

1053.9759

354.0

[M-H]-

1029.9794

332.8

[M+NH4]+

1049.0205

362.0

[M+K]+

1069.9499

369.1

[M+H-H2O]+

1013.9840

352.3

[M+HCOO]-

1075.9849

337.8

[M+CH3COO]-

1090.0006

342.8

[M+Na-2H]-

1051.9614

326.8

[M]+

1030.9862

356.1

[M]-

1030.9872

356.1

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

Tg(a-25:0/22:0/i-17:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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