CID 21889159

Isohexyl palmitate

Structural Information

Molecular Formula

C₂₂H₄₄O₂

SMILES

CCCCCCCCCCCCCCCC(=O)OCCCC(C)C

InChI

InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(23)24-20-17-18-21(2)3/h21H,4-20H2,1-3H3

InChIKey

AUGIYYGVQDZOLU-UHFFFAOYSA-N

Compound name

4-methylpentyl hexadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3879
Patents: 340.33414 Da
Monoisotopic Mass: 9.5
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]+	341.34142	194.3
[M+Na]+	363.32336	201.0
[M+NH4]+	358.36796	199.3
[M+K]+	379.29730	192.9
[M-H]-	339.32686	192.6
[M+Na-2H]-	361.30881	193.5
[M]+	340.33359	194.4
[M]-	340.33469	194.4

Literature stripe

literature stripe

Patent stripe

patents stripe