CID 22053081

Schembl2006555

Structural Information

Molecular Formula

C₂₄H₄₆O₄

SMILES

CCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCC

InChI

InChI=1S/C24H46O4/c1-3-5-7-9-11-12-14-15-17-19-22(21-23(25)26)28-24(27)20-18-16-13-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,25,26)

InChIKey

WLNJGOIHOQOCJP-UHFFFAOYSA-N

Compound name

3-decanoyloxytetradecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 398.3396 Da
Monoisotopic Mass: 9.3
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]+	399.346876	211.3
[M+Na]+	421.328818	210.4
[M-H]-	397.332324	206.9
[M+NH4]+	416.373423	212.3
[M+K]+	437.302758	206.8
[M+H-H2O]+	381.336860	203.5
[M+HCOO]-	443.337801	217.2
[M+CH3COO]-	457.353451	226.0
[M+Na-2H]-	419.314266	204.6
[M]+	398.33905142	219.8
[M]-	398.34014858	219.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe