PubChemLite - Tg(a-21:0/8:0/i-17:0)[rac] (C49H94O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H94O6/c1-6-8-9-27-36-41-49(52)55-46(43-54-48(51)40-35-31-26-22-18-14-15-19-23-28-32-37-44(3)4)42-53-47(50)39-34-30-25-21-17-13-11-10-12-16-20-24-29-33-38-45(5)7-2/h44-46H,6-43H2,1-5H3/t45?,46-/m0/s1

InChIKey

ZCVDBAPRFRCENO-RIVVNBGWSA-N

Compound name

[(2S)-3-(15-methylhexadecanoyloxy)-2-octanoyloxypropyl] 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]+	779.71228	299.2
[M+Na]+	801.69422	304.3
[M-H]-	777.69772	286.7
[M+NH4]+	796.73882	309.3
[M+K]+	817.66816	312.1
[M+H-H2O]+	761.70226	301.3
[M+HCOO]-	823.70320	291.5
[M+CH3COO]-	837.71885	300.0
[M+Na-2H]-	799.67967	280.5
[M]+	778.70445	301.2
[M]-	778.70555	301.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.71228

299.2

[M+Na]+

801.69422

304.3

[M-H]-

777.69772

286.7

[M+NH4]+

796.73882

309.3

[M+K]+

817.66816

312.1

[M+H-H2O]+

761.70226

301.3

[M+HCOO]-

823.70320

291.5

[M+CH3COO]-

837.71885

300.0

[M+Na-2H]-

799.67967

280.5

[M]+

778.70445

301.2

[M]-

778.70555

301.2

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

Tg(a-21:0/8:0/i-17:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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