Tg(8:0/a-21:0/a-15:0)[rac] (C47H90O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C47H90O6/c1-6-9-10-25-32-37-45(48)51-40-44(41-52-46(49)38-33-28-23-20-19-22-27-31-36-43(5)8-3)53-47(50)39-34-29-24-18-16-14-12-11-13-15-17-21-26-30-35-42(4)7-2/h42-44H,6-41H2,1-5H3/t42?,43?,44-/m0/s1

InChIKey

VHXSXYNEQAUAEP-DOGOYTCJSA-N

Compound name

[(2S)-1-(12-methyltetradecanoyloxy)-3-octanoyloxypropan-2-yl] 18-methylicosanoate

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]+	751.681046	292.9
[M+Na]+	773.662988	298.3
[M-H]-	749.666494	281.2
[M+NH4]+	768.707593	303.0
[M+K]+	789.636928	305.3
[M+H-H2O]+	733.671030	295.1
[M+HCOO]-	795.671971	286.0
[M+CH3COO]-	809.687621	295.0
[M+Na-2H]-	771.648436	274.9
[M]+	750.67322142	294.7
[M]-	750.67431858	294.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.681046

292.9

[M+Na]+

773.662988

298.3

[M-H]-

749.666494

281.2

[M+NH4]+

768.707593

303.0

[M+K]+

789.636928

305.3

[M+H-H2O]+

733.671030

295.1

[M+HCOO]-

795.671971

286.0

[M+CH3COO]-

809.687621

295.0

[M+Na-2H]-

771.648436

274.9

[M]+

750.67322142

294.7

[M]-

750.67431858

294.7

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

Tg(8:0/a-21:0/a-15:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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