Tg(a-21:0/i-22:0/a-17:0)[rac] (C63H122O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C63H122O6/c1-7-58(5)50-44-38-32-26-20-16-13-14-17-21-28-34-40-46-52-61(64)67-55-60(56-68-62(65)53-47-41-35-29-24-23-27-33-39-45-51-59(6)8-2)69-63(66)54-48-42-36-30-22-18-12-10-9-11-15-19-25-31-37-43-49-57(3)4/h57-60H,7-56H2,1-6H3/t58?,59?,60-/m0/s1

InChIKey

KSXDIDIFZUARGE-AYMZASOTSA-N

Compound name

[(2S)-1-(14-methylhexadecanoyloxy)-3-(18-methylicosanoyloxy)propan-2-yl] 20-methylhenicosanoate

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]+	975.931406	339.6
[M+Na]+	997.913348	343.1
[M-H]-	973.916854	323.7
[M+NH4]+	992.957953	351.4
[M+K]+	1013.887288	357.0
[M+H-H2O]+	957.921390	341.1
[M+HCOO]-	1019.922331	324.6
[M+CH3COO]-	1033.937981	334.2
[M+Na-2H]-	995.898796	316.8
[M]+	974.92358142	343.7
[M]-	974.92467858	343.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.931406

339.6

[M+Na]+

997.913348

343.1

[M-H]-

973.916854

323.7

[M+NH4]+

992.957953

351.4

[M+K]+

1013.887288

357.0

[M+H-H2O]+

957.921390

341.1

[M+HCOO]-

1019.922331

324.6

[M+CH3COO]-

1033.937981

334.2

[M+Na-2H]-

995.898796

316.8

[M]+

974.92358142

343.7

[M]-

974.92467858

343.7

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-22:0/a-17:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe