Tg(a-21:0/i-16:0/8:0)[rac] (C48H92O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H92O6/c1-6-8-9-26-33-38-46(49)52-41-45(54-48(51)40-35-30-25-21-17-16-18-22-27-31-36-43(3)4)42-53-47(50)39-34-29-24-20-15-13-11-10-12-14-19-23-28-32-37-44(5)7-2/h43-45H,6-42H2,1-5H3/t44?,45-/m1/s1

InChIKey

YVMCXKGGAJPNPN-BWSSJUFOSA-N

Compound name

[(2R)-2-(14-methylpentadecanoyloxy)-3-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]+	765.696676	296.1
[M+Na]+	787.678618	301.3
[M-H]-	763.682124	284.0
[M+NH4]+	782.723223	306.2
[M+K]+	803.652558	308.7
[M+H-H2O]+	747.686660	298.2
[M+HCOO]-	809.687601	288.8
[M+CH3COO]-	823.703251	297.5
[M+Na-2H]-	785.664066	277.7
[M]+	764.68885142	298.0
[M]-	764.68994858	298.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.696676

296.1

[M+Na]+

787.678618

301.3

[M-H]-

763.682124

284.0

[M+NH4]+

782.723223

306.2

[M+K]+

803.652558

308.7

[M+H-H2O]+

747.686660

298.2

[M+HCOO]-

809.687601

288.8

[M+CH3COO]-

823.703251

297.5

[M+Na-2H]-

785.664066

277.7

[M]+

764.68885142

298.0

[M]-

764.68994858

298.0

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/i-16:0/8:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe