Tg(21:0/i-24:0/15:0) (C63H122O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C63H122O6/c1-5-7-9-11-13-15-17-19-20-21-25-28-31-35-39-43-47-51-55-62(65)68-58-60(57-67-61(64)54-50-46-42-38-34-18-16-14-12-10-8-6-2)69-63(66)56-52-48-44-40-36-32-29-26-23-22-24-27-30-33-37-41-45-49-53-59(3)4/h59-60H,5-58H2,1-4H3/t60-/m1/s1

InChIKey

LNCAUQKTVNHSAU-AKAJXFOGSA-N

Compound name

[(2R)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] 22-methyltricosanoate

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	341.7
[M+Na]+	997.913348	344.0
[M-H]-	973.916854	322.6
[M+NH4]+	992.957953	350.2
[M+K]+	1013.887288	357.0
[M+H-H2O]+	957.921390	342.0
[M+HCOO]-	1019.922331	331.4
[M+CH3COO]-	1033.937981	333.4
[M+Na-2H]-	995.898796	317.3
[M]+	974.92358142	345.0
[M]-	974.92467858	345.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.931406

341.7

[M+Na]+

997.913348

344.0

[M-H]-

973.916854

322.6

[M+NH4]+

992.957953

350.2

[M+K]+

1013.887288

357.0

[M+H-H2O]+

957.921390

342.0

[M+HCOO]-

1019.922331

331.4

[M+CH3COO]-

1033.937981

333.4

[M+Na-2H]-

995.898796

317.3

[M]+

974.92358142

345.0

[M]-

974.92467858

345.0

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

Tg(21:0/i-24:0/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe