PubChemLite - Tg(8:0/i-22:0/14:0) (C47H90O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C47H90O6/c1-5-7-9-11-12-13-20-24-27-31-35-39-46(49)52-42-44(41-51-45(48)38-34-29-10-8-6-2)53-47(50)40-36-32-28-25-22-19-17-15-14-16-18-21-23-26-30-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1

InChIKey

XNWKJCASSMWETC-SJARJILFSA-N

Compound name

[(2S)-1-octanoyloxy-3-tetradecanoyloxypropan-2-yl] 20-methylhenicosanoate

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	293.7
[M+Na]+	773.66299	298.6
[M-H]-	749.66649	280.4
[M+NH4]+	768.70759	302.2
[M+K]+	789.63693	305.1
[M+H-H2O]+	733.67103	295.3
[M+HCOO]-	795.67197	289.1
[M+CH3COO]-	809.68762	294.4
[M+Na-2H]-	771.64844	275.0
[M]+	750.67322	295.2
[M]-	750.67432	295.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.68105

293.7

[M+Na]+

773.66299

298.6

[M-H]-

749.66649

280.4

[M+NH4]+

768.70759

302.2

[M+K]+

789.63693

305.1

[M+H-H2O]+

733.67103

295.3

[M+HCOO]-

795.67197

289.1

[M+CH3COO]-

809.68762

294.4

[M+Na-2H]-

771.64844

275.0

[M]+

750.67322

295.2

[M]-

750.67432

295.2

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

Tg(8:0/i-22:0/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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