CID 3084526

Pentyl palmitate

Structural Information

Molecular Formula

C₂₁H₄₂O₂

SMILES

CCCCCCCCCCCCCCCC(=O)OCCCCC

InChI

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

InChIKey

YGDMPMKCHSXJJF-UHFFFAOYSA-N

Compound name

pentyl hexadecanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 743
Patents: 326.31848 Da
Monoisotopic Mass: 9.2
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	189.8
[M+Na]+	349.30770	197.1
[M+NH4]+	344.35230	195.2
[M+K]+	365.28164	188.4
[M-H]-	325.31120	188.4
[M+Na-2H]-	347.29315	189.7
[M]+	326.31793	190.1
[M]-	326.31903	190.1

Literature stripe

literature stripe

Patent stripe

patents stripe