PubChemLite - Tg(14:0/a-13:0/18:0)[rac] (C48H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)CC

InChI

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

InChIKey

UAAASWONUHWVDC-AXFIPLKASA-N

Compound name

[(2S)-2-(10-methyldodecanoyloxy)-3-tetradecanoyloxypropyl] octadecanoate

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	296.9
[M+Na]+	787.67862	301.6
[M-H]-	763.68212	283.2
[M+NH4]+	782.72322	305.3
[M+K]+	803.65256	308.5
[M+H-H2O]+	747.68666	298.4
[M+HCOO]-	809.68760	291.9
[M+CH3COO]-	823.70325	296.9
[M+Na-2H]-	785.66407	277.8
[M]+	764.68885	298.5
[M]-	764.68995	298.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.69668

296.9

[M+Na]+

787.67862

301.6

[M-H]-

763.68212

283.2

[M+NH4]+

782.72322

305.3

[M+K]+

803.65256

308.5

[M+H-H2O]+

747.68666

298.4

[M+HCOO]-

809.68760

291.9

[M+CH3COO]-

823.70325

296.9

[M+Na-2H]-

785.66407

277.8

[M]+

764.68885

298.5

[M]-

764.68995

298.5

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

Tg(14:0/a-13:0/18:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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