CID 16206193

2-(1-ethylpentyl)-1,3-dioxan-5-yl laurate

Structural Information

Molecular Formula

C₂₃H₄₄O₄

SMILES

CCCCCCCCCCCC(=O)OC1COC(OC1)C(CC)CCCC

InChI

InChI=1S/C23H44O4/c1-4-7-9-10-11-12-13-14-15-17-22(24)27-21-18-25-23(26-19-21)20(6-3)16-8-5-2/h20-21,23H,4-19H2,1-3H3

InChIKey

IKKWBFMGTZBQTC-UHFFFAOYSA-N

Compound name

(2-heptan-3-yl-1,3-dioxan-5-yl) dodecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 384.32397 Da
Monoisotopic Mass: 8.1
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]+	385.331246	206.9
[M+Na]+	407.313188	206.1
[M-H]-	383.316694	208.4
[M+NH4]+	402.357793	215.8
[M+K]+	423.287128	205.6
[M+H-H2O]+	367.321230	198.5
[M+HCOO]-	429.322171	219.6
[M+CH3COO]-	443.337821	223.8
[M+Na-2H]-	405.298636	203.4
[M]+	384.32342142	213.0
[M]-	384.32451858	213.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe