PubChemLite - Tg(a-25:0/a-25:0/a-15:0)[rac] (C68H132O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C68H132O6/c1-7-62(4)54-48-42-36-30-26-22-18-14-10-12-16-20-24-28-32-39-45-51-57-66(69)72-60-65(61-73-67(70)58-52-46-40-35-34-38-44-50-56-64(6)9-3)74-68(71)59-53-47-41-33-29-25-21-17-13-11-15-19-23-27-31-37-43-49-55-63(5)8-2/h62-65H,7-61H2,1-6H3/t62?,63?,64?,65-/m0/s1

InChIKey

CQCYDBLLDBUKEF-YORHPJJSSA-N

Compound name

[(2S)-2-(22-methyltetracosanoyloxy)-3-(12-methyltetradecanoyloxy)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(a-25:0/a-25:0/a-15:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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