CID 21960447

Glyceryl caprylate-caprate

Structural Information

Molecular Formula

C₂₁H₄₀O₆

SMILES

CCCCCCC(CCCCCCCCCC(=O)O)C(=O)OCC(CO)O

InChI

InChI=1S/C21H40O6/c1-2-3-4-10-13-18(21(26)27-17-19(23)16-22)14-11-8-6-5-7-9-12-15-20(24)25/h18-19,22-23H,2-17H2,1H3,(H,24,25)

InChIKey

YWHITOKQSMJXEA-UHFFFAOYSA-N

Compound name

11-(2,3-dihydroxypropoxycarbonyl)heptadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 2636
Patents: 388.2825 Da
Monoisotopic Mass: 5.3
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]+	389.289776	203.2
[M+Na]+	411.271718	202.2
[M-H]-	387.275224	196.1
[M+NH4]+	406.316323	203.5
[M+K]+	427.245658	199.6
[M+H-H2O]+	371.279760	196.0
[M+HCOO]-	433.280701	205.3
[M+CH3COO]-	447.296351	217.2
[M+Na-2H]-	409.257166	196.2
[M]+	388.28195142	209.0
[M]-	388.28304858	209.0

Literature stripe

literature stripe

Patent stripe

patents stripe