CID 131754970

Schembl31469176

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C50H96O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-48(51)54-45-47(56-50(53)44-41-38-35-32-27-24-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3

InChIKey

WBWUYKOTLGYSRK-UHFFFAOYSA-N

Compound name

(3-hexadecanoyloxy-2-pentadecanoyloxypropyl) hexadecanoate

Related CIDs

2D Structure

3
Annotation Hits: 0
References: 1
Patents: 792.7207 Da
Monoisotopic Mass: 21.4
XlogP (predicted)

Profile

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]+	793.72798	303.9
[M+Na]+	815.70992	307.7
[M-H]-	791.71342	287.9
[M+NH4]+	810.75452	310.7
[M+K]+	831.68386	314.9
[M+H-H2O]+	775.71796	304.6
[M+HCOO]-	837.71890	300.6
[M+CH3COO]-	851.73455	301.5
[M+Na-2H]-	813.69537	283.3
[M]+	792.72015	305.3
[M]-	792.72125	305.3

Literature stripe

Patent stripe