Tg(i-24:0/20:0/i-13:0) (C60H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C

InChI

InChI=1S/C60H116O6/c1-6-7-8-9-10-11-12-13-14-17-22-25-28-31-36-42-47-52-60(63)66-57(54-65-59(62)51-46-41-37-32-34-39-44-49-56(4)5)53-64-58(61)50-45-40-35-30-27-24-21-19-16-15-18-20-23-26-29-33-38-43-48-55(2)3/h55-57H,6-54H2,1-5H3/t57-/m0/s1

InChIKey

SORQSDIXMVDJRH-SMWREMLRSA-N

Compound name

[(2S)-2-icosanoyloxy-3-(11-methyldodecanoyloxy)propyl] 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]+	933.884476	332.2
[M+Na]+	955.866418	335.6
[M-H]-	931.869924	315.8
[M+NH4]+	950.911023	342.4
[M+K]+	971.840358	347.8
[M+H-H2O]+	915.874460	333.3
[M+HCOO]-	977.875401	320.6
[M+CH3COO]-	991.891051	326.9
[M+Na-2H]-	953.851866	309.6
[M]+	932.87665142	335.4
[M]-	932.87774858	335.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.884476

332.2

[M+Na]+

955.866418

335.6

[M-H]-

931.869924

315.8

[M+NH4]+

950.911023

342.4

[M+K]+

971.840358

347.8

[M+H-H2O]+

915.874460

333.3

[M+HCOO]-

977.875401

320.6

[M+CH3COO]-

991.891051

326.9

[M+Na-2H]-

953.851866

309.6

[M]+

932.87665142

335.4

[M]-

932.87774858

335.4

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

Tg(i-24:0/20:0/i-13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe