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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C51H98O6/c1-7-46(5)38-32-26-20-15-13-11-9-10-12-14-16-22-30-36-42-51(54)57-48(44-56-50(53)41-35-29-24-23-27-33-39-47(6)8-2)43-55-49(52)40-34-28-21-18-17-19-25-31-37-45(3)4/h45-48H,7-44H2,1-6H3/t46?,47?,48-/m1/s1

InChIKey

AUSMYFJCBPKFKB-OCPMVZMQSA-N

Compound name

[(2R)-1-(10-methyldodecanoyloxy)-3-(12-methyltridecanoyloxy)propan-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]+	807.74358	304.5
[M+Na]+	829.72552	309.7
[M-H]-	805.72902	292.8
[M+NH4]+	824.77012	316.2
[M+K]+	845.69946	318.9
[M+H-H2O]+	789.73356	306.9
[M+HCOO]-	851.73450	293.7
[M+CH3COO]-	865.75015	305.6
[M+Na-2H]-	827.71097	285.7
[M]+	806.73575	306.9
[M]-	806.73685	306.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.74358

304.5

[M+Na]+

829.72552

309.7

[M-H]-

805.72902

292.8

[M+NH4]+

824.77012

316.2

[M+K]+

845.69946

318.9

[M+H-H2O]+

789.73356

306.9

[M+HCOO]-

851.73450

293.7

[M+CH3COO]-

865.75015

305.6

[M+Na-2H]-

827.71097

285.7

[M]+

806.73575

306.9

[M]-

806.73685

306.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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