CID 72941613

Stearyl isononanoate

Structural Information

Molecular Formula

C₂₇H₅₄O₂

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)(C)C

InChI

InChI=1S/C27H54O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-26(28)23-25(2)24-27(3,4)5/h25H,6-24H2,1-5H3

InChIKey

IRPUQPOQLCBARJ-UHFFFAOYSA-N

Compound name

octadecyl 3,5,5-trimethylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 216
Patents: 410.41238 Da
Monoisotopic Mass: 11.9
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]+	411.419656	219.8
[M+Na]+	433.401598	218.8
[M-H]-	409.405104	216.6
[M+NH4]+	428.446203	219.7
[M+K]+	449.375538	214.8
[M+H-H2O]+	393.409640	212.3
[M+HCOO]-	455.410581	227.3
[M+CH3COO]-	469.426231	233.5
[M+Na-2H]-	431.387046	214.0
[M]+	410.41183142	229.4
[M]-	410.41292858	229.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe