CID 101758

539-93-5

Structural Information

Molecular Formula

C₂₇H₅₂O₅

SMILES

CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O

InChI

InChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-23-25(28)24-32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3

InChIKey

KUVAEMGNHJQSMH-UHFFFAOYSA-N

Compound name

(3-dodecanoyloxy-2-hydroxypropyl) dodecanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 313
Patents: 456.38147 Da
Monoisotopic Mass: 9.7
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]+	457.38875	228.9
[M+Na]+	479.37069	230.0
[M+NH4]+	474.41529	229.9
[M+K]+	495.34463	228.1
[M-H]-	455.37419	217.0
[M+Na-2H]-	477.35614	230.5
[M]+	456.38092	225.6
[M]-	456.38202	225.6

Literature stripe

literature stripe

Patent stripe

patents stripe