Tg(i-20:0/a-25:0/i-12:0)[rac] (C60H116O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C

InChI

InChI=1S/C60H116O6/c1-7-56(6)48-42-36-29-25-21-17-12-10-8-9-11-13-19-23-27-31-39-45-51-60(63)66-57(53-65-59(62)50-44-38-33-32-35-41-47-55(4)5)52-64-58(61)49-43-37-30-26-22-18-15-14-16-20-24-28-34-40-46-54(2)3/h54-57H,7-53H2,1-6H3/t56?,57-/m0/s1

InChIKey

BXIKKBXKCALKCW-WAIPXTBSSA-N

Compound name

[(2S)-1-(18-methylnonadecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate

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]+	933.884476	331.2
[M+Na]+	955.866418	335.1
[M-H]-	931.869924	316.3
[M+NH4]+	950.911023	342.9
[M+K]+	971.840358	347.8
[M+H-H2O]+	915.874460	332.9
[M+HCOO]-	977.875401	317.2
[M+CH3COO]-	991.891051	327.3
[M+Na-2H]-	953.851866	309.3
[M]+	932.87665142	334.7
[M]-	932.87774858	334.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.884476

331.2

[M+Na]+

955.866418

335.1

[M-H]-

931.869924

316.3

[M+NH4]+

950.911023

342.9

[M+K]+

971.840358

347.8

[M+H-H2O]+

915.874460

332.9

[M+HCOO]-

977.875401

317.2

[M+CH3COO]-

991.891051

327.3

[M+Na-2H]-

953.851866

309.3

[M]+

932.87665142

334.7

[M]-

932.87774858

334.7

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/a-25:0/i-12:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe