Tg(10:0/17:0/18:0) (C48H92O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C48H92O6/c1-4-7-10-13-16-18-20-22-24-26-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-15-12-9-6-3)54-48(51)42-39-36-33-30-28-25-23-21-19-17-14-11-8-5-2/h45H,4-44H2,1-3H3/t45-/m0/s1

InChIKey

ZVFFQFYOSLADDH-GWHBCOKCSA-N

Compound name

[(2S)-3-decanoyloxy-2-heptadecanoyloxypropyl] 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]+	765.696676	297.6
[M+Na]+	787.678618	301.7
[M-H]-	763.682124	282.3
[M+NH4]+	782.723223	304.4
[M+K]+	803.652558	308.1
[M+H-H2O]+	747.686660	298.5
[M+HCOO]-	809.687601	295.0
[M+CH3COO]-	823.703251	296.4
[M+Na-2H]-	785.664066	277.8
[M]+	764.68885142	298.9
[M]-	764.68994858	298.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.696676

297.6

[M+Na]+

787.678618

301.7

[M-H]-

763.682124

282.3

[M+NH4]+

782.723223

304.4

[M+K]+

803.652558

308.1

[M+H-H2O]+

747.686660

298.5

[M+HCOO]-

809.687601

295.0

[M+CH3COO]-

823.703251

296.4

[M+Na-2H]-

785.664066

277.8

[M]+

764.68885142

298.9

[M]-

764.68994858

298.9

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

Tg(10:0/17:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe