Tg(i-22:0/i-16:0/10:0) (C51H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C

InChI

InChI=1S/C51H98O6/c1-6-7-8-9-24-31-36-41-49(52)55-44-48(57-51(54)43-38-33-28-23-19-18-21-26-30-35-40-47(4)5)45-56-50(53)42-37-32-27-22-17-15-13-11-10-12-14-16-20-25-29-34-39-46(2)3/h46-48H,6-45H2,1-5H3/t48-/m1/s1

InChIKey

VQECPHDHKOGHPK-QSCHNALKSA-N

Compound name

[(2R)-3-decanoyloxy-2-(14-methylpentadecanoyloxy)propyl] 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]+	807.743576	305.4
[M+Na]+	829.725518	310.2
[M-H]-	805.729024	292.2
[M+NH4]+	824.770123	315.5
[M+K]+	845.699458	318.8
[M+H-H2O]+	789.733560	307.3
[M+HCOO]-	851.734501	297.0
[M+CH3COO]-	865.750151	305.1
[M+Na-2H]-	827.710966	285.9
[M]+	806.73575142	307.6
[M]-	806.73684858	307.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.743576

305.4

[M+Na]+

829.725518

310.2

[M-H]-

805.729024

292.2

[M+NH4]+

824.770123

315.5

[M+K]+

845.699458

318.8

[M+H-H2O]+

789.733560

307.3

[M+HCOO]-

851.734501

297.0

[M+CH3COO]-

865.750151

305.1

[M+Na-2H]-

827.710966

285.9

[M]+

806.73575142

307.6

[M]-

806.73684858

307.6

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

Tg(i-22:0/i-16:0/10:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe