PubChemLite - Tg(18:1/18:1/22:0)[iso3] (C61H114O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h26-27,32-33,58H,4-25,28-31,34-57H2,1-3H3/b32-26-,33-27-/t58-/m1/s1

InChIKey

MAWRDGRSFXIWKV-PVNZSUHJSA-N

Compound name

[(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 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	338.4
[M+Na]+	965.85072	337.3
[M+NH4]+	960.89532	340.3
[M+K]+	981.82466	342.1
[M-H]-	941.85422	319.1
[M+Na-2H]-	963.83617	330.7
[M]+	942.86095	334.2
[M]-	942.86205	334.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

943.86878

338.4

[M+Na]+

965.85072

337.3

[M+NH4]+

960.89532

340.3

[M+K]+

981.82466

342.1

[M-H]-

941.85422

319.1

[M+Na-2H]-

963.83617

330.7

[M]+

942.86095

334.2

[M]-

942.86205

334.2

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

Tg(18:1/18:1/22:0)[iso3]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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