Tg(i-21:0/10:0/17:0) (C51H98O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C51H98O6/c1-5-7-9-11-13-14-15-16-21-24-27-31-34-38-42-49(52)55-45-48(57-51(54)44-40-36-29-12-10-8-6-2)46-56-50(53)43-39-35-32-28-25-22-19-17-18-20-23-26-30-33-37-41-47(3)4/h47-48H,5-46H2,1-4H3/t48-/m1/s1

InChIKey

GRAYXRWEZWUQIA-QSCHNALKSA-N

Compound name

[(2R)-2-decanoyloxy-3-heptadecanoyloxypropyl] 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]+	807.743576	306.3
[M+Na]+	829.725518	310.5
[M-H]-	805.729024	291.5
[M+NH4]+	824.770123	314.7
[M+K]+	845.699458	318.6
[M+H-H2O]+	789.733560	307.5
[M+HCOO]-	851.734501	300.2
[M+CH3COO]-	865.750151	304.5
[M+Na-2H]-	827.710966	286.0
[M]+	806.73575142	308.1
[M]-	806.73684858	308.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.743576

306.3

[M+Na]+

829.725518

310.5

[M-H]-

805.729024

291.5

[M+NH4]+

824.770123

314.7

[M+K]+

845.699458

318.6

[M+H-H2O]+

789.733560

307.5

[M+HCOO]-

851.734501

300.2

[M+CH3COO]-

865.750151

304.5

[M+Na-2H]-

827.710966

286.0

[M]+

806.73575142

308.1

[M]-

806.73684858

308.1

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

Tg(i-21:0/10:0/17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe