CID 16205909

93980-84-8

Structural Information

Molecular Formula

C₂₁H₄₀O₅

SMILES

CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)O

InChI

InChI=1S/C21H40O5/c1-3-5-7-9-10-12-14-16-21(24)26-18-19(22)17-25-20(23)15-13-11-8-6-4-2/h19,22H,3-18H2,1-2H3

InChIKey

AMRVOUCEFGMNBS-UHFFFAOYSA-N

Compound name

(2-hydroxy-3-octanoyloxypropyl) decanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 372.28757 Da
Monoisotopic Mass: 6.5
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]+	373.294846	200.6
[M+Na]+	395.276788	200.9
[M-H]-	371.280294	196.8
[M+NH4]+	390.321393	205.2
[M+K]+	411.250728	198.7
[M+H-H2O]+	355.284830	193.1
[M+HCOO]-	417.285771	210.5
[M+CH3COO]-	431.301421	218.5
[M+Na-2H]-	393.262236	195.6
[M]+	372.28702142	209.4
[M]-	372.28811858	209.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe