CID 46932412

Schembl2507783

Structural Information

Molecular Formula

C₂₀H₄₀O₄

SMILES

CCCCCCCCCCCCCCCCC(=O)OC(CO)CO

InChI

InChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-19(17-21)18-22/h19,21-22H,2-18H2,1H3

InChIKey

FYVRRADTEFDJIB-UHFFFAOYSA-N

Compound name

1,3-dihydroxypropan-2-yl heptadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 344.29266 Da
Monoisotopic Mass: 6.7
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]+	345.29994	191.9
[M+Na]+	367.28188	196.9
[M+NH4]+	362.32648	195.3
[M+K]+	383.25582	191.0
[M-H]-	343.28538	188.0
[M+Na-2H]-	365.26733	189.5
[M]+	344.29211	190.9
[M]-	344.29321	190.9

Literature stripe

literature stripe

Patent stripe

patents stripe