CID 541241

Hexadecanoic acid, (2,2-dimethyl-1,3-dioxolan-4-yl)methyl ester

Structural Information

Molecular Formula

C₂₂H₄₂O₄

SMILES

CCCCCCCCCCCCCCCC(=O)OCC1COC(O1)(C)C

InChI

InChI=1S/C22H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)24-18-20-19-25-22(2,3)26-20/h20H,4-19H2,1-3H3

InChIKey

FUNFISHGHMLDHE-UHFFFAOYSA-N

Compound name

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl hexadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 370.30832 Da
Monoisotopic Mass: 7.7
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]+	371.315596	199.6
[M+Na]+	393.297538	201.1
[M-H]-	369.301044	201.7
[M+NH4]+	388.342143	213.0
[M+K]+	409.271478	200.4
[M+H-H2O]+	353.305580	193.3
[M+HCOO]-	415.306521	215.7
[M+CH3COO]-	429.322171	219.0
[M+Na-2H]-	391.282986	198.2
[M]+	370.30777142	208.2
[M]-	370.30886858	208.2

Literature stripe

literature stripe

Patent stripe

patents stripe