PubChemLite - Tg(i-12:0/a-17:0/a-15:0)[rac] (C47H90O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCC(C)C

InChI

InChI=1S/C47H90O6/c1-7-42(5)34-28-22-15-11-9-10-12-18-26-32-38-47(50)53-44(40-52-46(49)37-31-25-20-19-21-27-33-41(3)4)39-51-45(48)36-30-24-17-14-13-16-23-29-35-43(6)8-2/h41-44H,7-40H2,1-6H3/t42?,43?,44-/m1/s1

InChIKey

OUWREEGQYCJFAJ-JLITXCKKSA-N

Compound name

[(2R)-1-(12-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 14-methylhexadecanoate

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]+	751.68105	292.0
[M+Na]+	773.66299	297.9
[M-H]-	749.66649	281.8
[M+NH4]+	768.70759	303.7
[M+K]+	789.63693	305.5
[M+H-H2O]+	733.67103	294.8
[M+HCOO]-	795.67197	282.7
[M+CH3COO]-	809.68762	295.5
[M+Na-2H]-	771.64844	274.8
[M]+	750.67322	294.1
[M]-	750.67432	294.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.68105

292.0

[M+Na]+

773.66299

297.9

[M-H]-

749.66649

281.8

[M+NH4]+

768.70759

303.7

[M+K]+

789.63693

305.5

[M+H-H2O]+

733.67103

294.8

[M+HCOO]-

795.67197

282.7

[M+CH3COO]-

809.68762

295.5

[M+Na-2H]-

771.64844

274.8

[M]+

750.67322

294.1

[M]-

750.67432

294.1

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/a-17:0/a-15:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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