Tg(i-20:0/i-13:0/i-15:0) (C51H98O6)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C

InChI

InChI=1S/C51H98O6/c1-45(2)37-31-25-19-14-11-9-7-8-10-12-16-22-28-34-40-49(52)55-43-48(57-51(54)42-36-30-24-18-21-27-33-39-47(5)6)44-56-50(53)41-35-29-23-17-13-15-20-26-32-38-46(3)4/h45-48H,7-44H2,1-6H3/t48-/m0/s1

InChIKey

FLXHELRXCHYGNM-DYVQZXGMSA-N

Compound name

[(2S)-2-(11-methyldodecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] 18-methylnonadecanoate

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	304.5
[M+Na]+	829.725518	309.7
[M-H]-	805.729024	292.8
[M+NH4]+	824.770123	316.2
[M+K]+	845.699458	318.9
[M+H-H2O]+	789.733560	306.9
[M+HCOO]-	851.734501	293.7
[M+CH3COO]-	865.750151	305.6
[M+Na-2H]-	827.710966	285.7
[M]+	806.73575142	306.9
[M]-	806.73684858	306.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.743576

304.5

[M+Na]+

829.725518

309.7

[M-H]-

805.729024

292.8

[M+NH4]+

824.770123

316.2

[M+K]+

845.699458

318.9

[M+H-H2O]+

789.733560

306.9

[M+HCOO]-

851.734501

293.7

[M+CH3COO]-

865.750151

305.6

[M+Na-2H]-

827.710966

285.7

[M]+

806.73575142

306.9

[M]-

806.73684858

306.9

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

Tg(i-20:0/i-13:0/i-15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe