PubChemLite - Tg(i-22:0/8:0/a-15:0)[rac] (C48H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)CC

InChI

InChI=1S/C48H92O6/c1-6-8-9-26-35-40-48(51)54-45(42-53-47(50)39-34-30-25-21-20-23-28-32-37-44(5)7-2)41-52-46(49)38-33-29-24-19-17-15-13-11-10-12-14-16-18-22-27-31-36-43(3)4/h43-45H,6-42H2,1-5H3/t44?,45-/m0/s1

InChIKey

VGWSPTRNBMUXNE-AXFIPLKASA-N

Compound name

[(2S)-3-(12-methyltetradecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate

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]+	765.69668	303.3
[M+Na]+	787.67862	302.5
[M+NH4]+	782.72322	307.3
[M+K]+	803.65256	305.1
[M-H]-	763.68212	289.1
[M+Na-2H]-	785.66407	299.4
[M]+	764.68885	300.3
[M]-	764.68995	300.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.69668

303.3

[M+Na]+

787.67862

302.5

[M+NH4]+

782.72322

307.3

[M+K]+

803.65256

305.1

[M-H]-

763.68212

289.1

[M+Na-2H]-

785.66407

299.4

[M]+

764.68885

300.3

[M]-

764.68995

300.3

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

Tg(i-22:0/8:0/a-15:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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