CID 94840612

Schembl25354380

Structural Information

Molecular Formula

C₂₂H₄₄O₄

SMILES

CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O

InChI

InChI=1S/C22H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)26-20-21(24)19-23/h21,23-24H,2-20H2,1H3/t21-/m1/s1

InChIKey

WWTTXMMZHOBTAM-OAQYLSRUSA-N

Compound name

[(2R)-2,3-dihydroxypropyl] nonadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 372.32397 Da
Monoisotopic Mass: 8.0
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	203.6
[M+Na]+	395.31319	203.0
[M-H]-	371.31669	198.0
[M+NH4]+	390.35779	203.8
[M+K]+	411.28713	199.2
[M+H-H2O]+	355.32123	196.1
[M+HCOO]-	417.32217	218.2
[M+CH3COO]-	431.33782	217.6
[M+Na-2H]-	393.29864	198.7
[M]+	372.32342	210.8
[M]-	372.32452	210.8

Literature stripe

literature stripe

Patent stripe

patents stripe