Tg(19:0/i-20:0/i-21:0) (C63H122O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C63H122O6/c1-6-7-8-9-10-11-12-13-14-17-23-28-33-38-43-48-53-61(64)67-56-60(69-63(66)55-50-45-40-35-30-25-20-19-22-27-32-37-42-47-52-59(4)5)57-68-62(65)54-49-44-39-34-29-24-18-15-16-21-26-31-36-41-46-51-58(2)3/h58-60H,6-57H2,1-5H3/t60-/m0/s1

InChIKey

NXWHGBKZYVLMDV-WDLSKMLESA-N

Compound name

[(2S)-2-(18-methylnonadecanoyloxy)-3-nonadecanoyloxypropyl] 19-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]+	975.931406	340.7
[M+Na]+	997.913348	343.6
[M-H]-	973.916854	323.2
[M+NH4]+	992.957953	350.9
[M+K]+	1013.887288	357.1
[M+H-H2O]+	957.921390	341.6
[M+HCOO]-	1019.922331	328.1
[M+CH3COO]-	1033.937981	333.8
[M+Na-2H]-	995.898796	317.1
[M]+	974.92358142	344.4
[M]-	974.92467858	344.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.931406

340.7

[M+Na]+

997.913348

343.6

[M-H]-

973.916854

323.2

[M+NH4]+

992.957953

350.9

[M+K]+

1013.887288

357.1

[M+H-H2O]+

957.921390

341.6

[M+HCOO]-

1019.922331

328.1

[M+CH3COO]-

1033.937981

333.8

[M+Na-2H]-

995.898796

317.1

[M]+

974.92358142

344.4

[M]-

974.92467858

344.4

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

Tg(19:0/i-20:0/i-21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe