PubChemLite - Tg(21:0/i-22:0/22:0) (C68H132O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C68H132O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-32-36-40-44-48-52-56-60-67(70)73-63-65(62-72-66(69)59-55-51-47-43-39-35-31-26-24-22-20-18-16-14-12-10-8-6-2)74-68(71)61-57-53-49-45-41-37-33-29-28-30-34-38-42-46-50-54-58-64(3)4/h64-65H,5-63H2,1-4H3/t65-/m0/s1

InChIKey

ZOVQLCWIARPHGE-FZWUFXCXSA-N

Compound name

[(2S)-3-henicosanoyloxy-2-(20-methylhenicosanoyloxy)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]+	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(21:0/i-22:0/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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