PubChemLite - Tg(a-21:0/14:0/a-13:0)[rac] (C51H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCC(C)CC

InChI

InChI=1S/C51H98O6/c1-6-9-10-11-12-13-18-23-26-33-38-43-51(54)57-48(45-56-50(53)42-37-32-28-27-30-35-40-47(5)8-3)44-55-49(52)41-36-31-25-22-20-17-15-14-16-19-21-24-29-34-39-46(4)7-2/h46-48H,6-45H2,1-5H3/t46?,47?,48-/m0/s1

InChIKey

NBYOXVQUAUPFSH-ARIPYHFASA-N

Compound name

[(2S)-3-(10-methyldodecanoyloxy)-2-tetradecanoyloxypropyl] 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]+	807.74358	305.4
[M+Na]+	829.72552	310.2
[M-H]-	805.72902	292.2
[M+NH4]+	824.77012	315.5
[M+K]+	845.69946	318.8
[M+H-H2O]+	789.73356	307.3
[M+HCOO]-	851.73450	297.0
[M+CH3COO]-	865.75015	305.1
[M+Na-2H]-	827.71097	285.9
[M]+	806.73575	307.6
[M]-	806.73685	307.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.74358

305.4

[M+Na]+

829.72552

310.2

[M-H]-

805.72902

292.2

[M+NH4]+

824.77012

315.5

[M+K]+

845.69946

318.8

[M+H-H2O]+

789.73356

307.3

[M+HCOO]-

851.73450

297.0

[M+CH3COO]-

865.75015

305.1

[M+Na-2H]-

827.71097

285.9

[M]+

806.73575

307.6

[M]-

806.73685

307.6

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

Tg(a-21:0/14:0/a-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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