PubChemLite - Tg(i-20:0/i-20:0/a-25:0)[rac] (C68H132O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C68H132O6/c1-7-64(6)56-50-44-38-32-26-20-12-10-8-9-11-13-21-27-33-39-45-51-57-66(69)72-60-65(74-68(71)59-53-47-41-35-29-23-17-15-19-25-31-37-43-49-55-63(4)5)61-73-67(70)58-52-46-40-34-28-22-16-14-18-24-30-36-42-48-54-62(2)3/h62-65H,7-61H2,1-6H3/t64?,65-/m1/s1

InChIKey

IFUCOADJWYZSGT-VWDVLKFASA-N

Compound name

[(2R)-2,3-bis(18-methylnonadecanoyloxy)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]+	1046.0097	353.3
[M+Na]+	1067.9916	356.0
[M-H]-	1043.9951	335.6
[M+NH4]+	1063.0362	365.2
[M+K]+	1083.9656	371.9
[M+H-H2O]+	1027.9997	354.4
[M+HCOO]-	1090.0006	336.6
[M+CH3COO]-	1104.0163	345.3
[M+Na-2H]-	1065.9771	328.8
[M]+	1045.0019	358.3
[M]-	1045.0029	358.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1046.0097

353.3

[M+Na]+

1067.9916

356.0

[M-H]-

1043.9951

335.6

[M+NH4]+

1063.0362

365.2

[M+K]+

1083.9656

371.9

[M+H-H2O]+

1027.9997

354.4

[M+HCOO]-

1090.0006

336.6

[M+CH3COO]-

1104.0163

345.3

[M+Na-2H]-

1065.9771

328.8

[M]+

1045.0019

358.3

[M]-

1045.0029

358.3

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

Tg(i-20:0/i-20:0/a-25:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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