CID 100991

Isodecyl palmitate

Structural Information

Molecular Formula

C₂₆H₅₂O₂

SMILES

CCCCCCCCCCCCCCCC(=O)OCCCCCCCC(C)C

InChI

InChI=1S/C26H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26(27)28-24-21-18-15-16-19-22-25(2)3/h25H,4-24H2,1-3H3

InChIKey

KUCCCVXLSQTKHH-UHFFFAOYSA-N

Compound name

8-methylnonyl hexadecanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 476
Patents: 396.39673 Da
Monoisotopic Mass: 11.7
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]+	397.404006	215.7
[M+Na]+	419.385948	214.5
[M-H]-	395.389454	212.3
[M+NH4]+	414.430553	218.1
[M+K]+	435.359888	210.3
[M+H-H2O]+	379.393990	207.5
[M+HCOO]-	441.394931	226.4
[M+CH3COO]-	455.410581	230.8
[M+Na-2H]-	417.371396	209.5
[M]+	396.39618142	225.4
[M]-	396.39727858	225.4

Literature stripe

literature stripe

Patent stripe

patents stripe