PubChemLite - Tg(i-12:0/i-15:0/a-15:0)[rac] (C45H86O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C

InChI

InChI=1S/C45H86O6/c1-7-41(6)33-27-21-14-11-12-15-22-28-34-43(46)49-37-42(38-50-44(47)35-29-23-18-17-20-26-32-40(4)5)51-45(48)36-30-24-16-10-8-9-13-19-25-31-39(2)3/h39-42H,7-38H2,1-6H3/t41?,42-/m1/s1

InChIKey

YVSSJNKMMWYGAO-FBUHDGFBSA-N

Compound name

[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 12-methyltetradecanoate

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]+	723.64974	285.7
[M+Na]+	745.63168	291.8
[M-H]-	721.63518	276.2
[M+NH4]+	740.67628	297.4
[M+K]+	761.60562	298.6
[M+H-H2O]+	705.63972	288.6
[M+HCOO]-	767.64066	277.1
[M+CH3COO]-	781.65631	290.4
[M+Na-2H]-	743.61713	269.2
[M]+	722.64191	287.6
[M]-	722.64301	287.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.64974

285.7

[M+Na]+

745.63168

291.8

[M-H]-

721.63518

276.2

[M+NH4]+

740.67628

297.4

[M+K]+

761.60562

298.6

[M+H-H2O]+

705.63972

288.6

[M+HCOO]-

767.64066

277.1

[M+CH3COO]-

781.65631

290.4

[M+Na-2H]-

743.61713

269.2

[M]+

722.64191

287.6

[M]-

722.64301

287.6

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

Tg(i-12:0/i-15:0/a-15:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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