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

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

URDJZERROONBAW-RIVVNBGWSA-N

Compound name

[(2S)-1-(15-methylhexadecanoyloxy)-3-octanoyloxypropan-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]+	779.712276	299.2
[M+Na]+	801.694218	304.3
[M-H]-	777.697724	286.7
[M+NH4]+	796.738823	309.3
[M+K]+	817.668158	312.1
[M+H-H2O]+	761.702260	301.3
[M+HCOO]-	823.703201	291.5
[M+CH3COO]-	837.718851	300.0
[M+Na-2H]-	799.679666	280.5
[M]+	778.70445142	301.2
[M]-	778.70554858	301.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.712276

299.2

[M+Na]+

801.694218

304.3

[M-H]-

777.697724

286.7

[M+NH4]+

796.738823

309.3

[M+K]+

817.668158

312.1

[M+H-H2O]+

761.702260

301.3

[M+HCOO]-

823.703201

291.5

[M+CH3COO]-

837.718851

300.0

[M+Na-2H]-

799.679666

280.5

[M]+

778.70445142

301.2

[M]-

778.70554858

301.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe