PubChemLite - Tg(i-21:0/20:0/i-24:0) (C68H132O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C68H132O6/c1-6-7-8-9-10-11-12-13-14-17-24-30-35-40-45-50-55-60-68(71)74-65(62-73-67(70)59-54-49-44-39-34-29-25-20-22-27-32-37-42-47-52-57-64(4)5)61-72-66(69)58-53-48-43-38-33-28-23-19-16-15-18-21-26-31-36-41-46-51-56-63(2)3/h63-65H,6-62H2,1-5H3/t65-/m0/s1

InChIKey

GTEIOVFNUSGWIT-FZWUFXCXSA-N

Compound name

[(2S)-2-icosanoyloxy-3-(19-methylicosanoyloxy)propyl] 22-methyltricosanoate

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	354.4
[M+Na]+	1067.9916	356.6
[M-H]-	1043.9951	335.2
[M+NH4]+	1063.0362	364.7
[M+K]+	1083.9656	372.0
[M+H-H2O]+	1027.9997	355.0
[M+HCOO]-	1090.0006	340.1
[M+CH3COO]-	1104.0163	345.0
[M+Na-2H]-	1065.9771	329.2
[M]+	1045.0019	359.0
[M]-	1045.0029	359.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1046.0097

354.4

[M+Na]+

1067.9916

356.6

[M-H]-

1043.9951

335.2

[M+NH4]+

1063.0362

364.7

[M+K]+

1083.9656

372.0

[M+H-H2O]+

1027.9997

355.0

[M+HCOO]-

1090.0006

340.1

[M+CH3COO]-

1104.0163

345.0

[M+Na-2H]-

1065.9771

329.2

[M]+

1045.0019

359.0

[M]-

1045.0029

359.0

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

Tg(i-21:0/20:0/i-24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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