CID 77190

Propyl stearate

Structural Information

Molecular Formula

C₂₁H₄₂O₂

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCC

InChI

InChI=1S/C21H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(22)23-20-4-2/h3-20H2,1-2H3

InChIKey

BTAXGNQLYFDKEF-UHFFFAOYSA-N

Compound name

propyl octadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1848
Patents: 326.31848 Da
Monoisotopic Mass: 9.4
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]+	327.32576	192.7
[M+Na]+	349.30770	193.8
[M-H]-	325.31120	190.2
[M+NH4]+	344.35230	207.0
[M+K]+	365.28164	190.4
[M+H-H2O]+	309.31574	185.3
[M+HCOO]-	371.31668	211.2
[M+CH3COO]-	385.33233	215.4
[M+Na-2H]-	347.29315	190.4
[M]+	326.31793	201.2
[M]-	326.31903	201.2

Literature stripe

literature stripe

Patent stripe

patents stripe