PubChemLite - Tg(a-25:0/21:0/19:0)[rac] (C68H132O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C68H132O6/c1-5-8-10-12-14-16-18-20-22-24-28-33-37-41-45-49-53-57-61-68(71)74-65(62-72-66(69)59-55-51-47-43-39-35-31-23-21-19-17-15-13-11-9-6-2)63-73-67(70)60-56-52-48-44-40-36-32-29-26-25-27-30-34-38-42-46-50-54-58-64(4)7-3/h64-65H,5-63H2,1-4H3/t64?,65-/m0/s1

InChIKey

DQCBKJWZHXHUIT-MZOVCEAQSA-N

Compound name

[(2S)-2-henicosanoyloxy-3-nonadecanoyloxypropyl] 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]+	1046.0097	355.4
[M+Na]+	1067.9916	357.0
[M-H]-	1043.9951	334.6
[M+NH4]+	1063.0362	364.1
[M+K]+	1083.9656	372.0
[M+H-H2O]+	1027.9997	355.3
[M+HCOO]-	1090.0006	343.5
[M+CH3COO]-	1104.0163	344.7
[M+Na-2H]-	1065.9771	329.5
[M]+	1045.0019	359.6
[M]-	1045.0029	359.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1046.0097

355.4

[M+Na]+

1067.9916

357.0

[M-H]-

1043.9951

334.6

[M+NH4]+

1063.0362

364.1

[M+K]+

1083.9656

372.0

[M+H-H2O]+

1027.9997

355.3

[M+HCOO]-

1090.0006

343.5

[M+CH3COO]-

1104.0163

344.7

[M+Na-2H]-

1065.9771

329.5

[M]+

1045.0019

359.6

[M]-

1045.0029

359.6

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

Tg(a-25:0/21:0/19:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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