CID 21960576

Decanoylglycerol

Structural Information

Molecular Formula

C₁₃H₂₆O₄

SMILES

CCCCCCCCCC(=O)C(C(CO)O)O

InChI

InChI=1S/C13H26O4/c1-2-3-4-5-6-7-8-9-11(15)13(17)12(16)10-14/h12-14,16-17H,2-10H2,1H3

InChIKey

QAEOAWGIPWMHNB-UHFFFAOYSA-N

Compound name

1,2,3-trihydroxytridecan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 252
Patents: 246.1831 Da
Monoisotopic Mass: 2.1
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]+	247.190376	164.2
[M+Na]+	269.172318	166.7
[M-H]-	245.175824	159.0
[M+NH4]+	264.216923	179.2
[M+K]+	285.146258	164.7
[M+H-H2O]+	229.180360	158.7
[M+HCOO]-	291.181301	179.3
[M+CH3COO]-	305.196951	190.1
[M+Na-2H]-	267.157766	162.1
[M]+	246.18255142	165.5
[M]-	246.18364858	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe