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

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCC

InChI

InChI=1S/C48H92O6/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32-35-39-46(49)52-42-45(54-48(51)41-37-30-11-9-6-2)43-53-47(50)40-36-33-29-26-25-27-31-34-38-44(4)7-3/h44-45H,5-43H2,1-4H3/t44?,45-/m0/s1

InChIKey

RTOPBZWYESCUEL-AXFIPLKASA-N

Compound name

[(2S)-3-(12-methyltetradecanoyloxy)-2-octanoyloxypropyl] 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]+	765.69668	302.6
[M+Na]+	787.67862	301.8
[M+NH4]+	782.72322	305.8
[M+K]+	803.65256	304.4
[M-H]-	763.68212	287.2
[M+Na-2H]-	785.66407	298.4
[M]+	764.68885	299.2
[M]-	764.68995	299.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.69668

302.6

[M+Na]+

787.67862

301.8

[M+NH4]+

782.72322

305.8

[M+K]+

803.65256

304.4

[M-H]-

763.68212

287.2

[M+Na-2H]-

785.66407

298.4

[M]+

764.68885

299.2

[M]-

764.68995

299.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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