CID 46932505

Schembl380745

Structural Information

Molecular Formula

C₂₂H₄₄O₄

SMILES

CCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO

InChI

InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-21(19-23)20-24/h21,23-24H,2-20H2,1H3

InChIKey

OIRRDDRFTGHNGX-UHFFFAOYSA-N

Compound name

1,3-dihydroxypropan-2-yl nonadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 372.32397 Da
Monoisotopic Mass: 7.8
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]+	373.33125	200.5
[M+Na]+	395.31319	205.1
[M+NH4]+	390.35779	209.2
[M+K]+	411.28713	198.7
[M-H]-	371.31669	196.6
[M+Na-2H]-	393.29864	197.6
[M]+	372.32342	199.4
[M]-	372.32452	199.4

Literature stripe

literature stripe

Patent stripe

patents stripe