PubChemLite - Tg(45:0) (C48H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C48H92O6/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-21-18-15-12-9-6-3)54-48(51)42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h45H,4-44H2,1-3H3/t45-/m1/s1

InChIKey

GXBQKNFDIKCBTL-WBVITSLISA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] hexadecanoate

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	297.6
[M+Na]+	787.67862	301.7
[M-H]-	763.68212	282.3
[M+NH4]+	782.72322	304.4
[M+K]+	803.65256	308.1
[M+H-H2O]+	747.68666	298.5
[M+HCOO]-	809.68760	295.0
[M+CH3COO]-	823.70325	296.4
[M+Na-2H]-	785.66407	277.8
[M]+	764.68885	298.9
[M]-	764.68995	298.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.69668

297.6

[M+Na]+

787.67862

301.7

[M-H]-

763.68212

282.3

[M+NH4]+

782.72322

304.4

[M+K]+

803.65256

308.1

[M+H-H2O]+

747.68666

298.5

[M+HCOO]-

809.68760

295.0

[M+CH3COO]-

823.70325

296.4

[M+Na-2H]-

785.66407

277.8

[M]+

764.68885

298.9

[M]-

764.68995

298.9

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

Tg(45:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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