PubChemLite - Tg(16:1/20:1/22:0)[iso6] (C61H114O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h21,24,26,28,58H,4-20,22-23,25,27,29-57H2,1-3H3/b24-21-,28-26-/t58-/m1/s1

InChIKey

PKPAOZPHGVIQGC-ORAGRNPGSA-N

Compound name

[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] docosanoate

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]+	943.86878	332.4
[M+Na]+	965.85072	335.6
[M-H]-	941.85422	314.0
[M+NH4]+	960.89532	339.8
[M+K]+	981.82466	346.4
[M+H-H2O]+	925.85876	332.2
[M+HCOO]-	987.85970	326.8
[M+CH3COO]-	1001.8754	326.5
[M+Na-2H]-	963.83617	308.9
[M]+	942.86095	334.6
[M]-	942.86205	334.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

943.86878

332.4

[M+Na]+

965.85072

335.6

[M-H]-

941.85422

314.0

[M+NH4]+

960.89532

339.8

[M+K]+

981.82466

346.4

[M+H-H2O]+

925.85876

332.2

[M+HCOO]-

987.85970

326.8

[M+CH3COO]-

1001.8754

326.5

[M+Na-2H]-

963.83617

308.9

[M]+

942.86095

334.6

[M]-

942.86205

334.6

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

Tg(16:1/20:1/22:0)[iso6]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe