PubChemLite - Tg(i-13:0/i-13:0/18:0) (C47H90O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C

InChI

InChI=1S/C47H90O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-22-27-32-37-45(48)51-40-44(53-47(50)39-34-29-24-19-21-26-31-36-43(4)5)41-52-46(49)38-33-28-23-18-20-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m1/s1

InChIKey

MOHJQOREPRNSBZ-USYZEHPZSA-N

Compound name

[(2R)-2,3-bis(11-methyldodecanoyloxy)propyl] octadecanoate

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	292.9
[M+Na]+	773.66299	298.3
[M-H]-	749.66649	281.2
[M+NH4]+	768.70759	303.0
[M+K]+	789.63693	305.3
[M+H-H2O]+	733.67103	295.1
[M+HCOO]-	795.67197	286.0
[M+CH3COO]-	809.68762	295.0
[M+Na-2H]-	771.64844	274.9
[M]+	750.67322	294.7
[M]-	750.67432	294.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.68105

292.9

[M+Na]+

773.66299

298.3

[M-H]-

749.66649

281.2

[M+NH4]+

768.70759

303.0

[M+K]+

789.63693

305.3

[M+H-H2O]+

733.67103

295.1

[M+HCOO]-

795.67197

286.0

[M+CH3COO]-

809.68762

295.0

[M+Na-2H]-

771.64844

274.9

[M]+

750.67322

294.7

[M]-

750.67432

294.7

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

Tg(i-13:0/i-13:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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