CID 21263168

Citronellyl laurate

Structural Information

Molecular Formula

C₂₂H₄₂O₂

SMILES

CCCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C

InChI

InChI=1S/C22H42O2/c1-5-6-7-8-9-10-11-12-13-17-22(23)24-19-18-21(4)16-14-15-20(2)3/h15,21H,5-14,16-19H2,1-4H3

InChIKey

GARTVHIDFKCTCG-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-6-enyl dodecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1
Patents: 338.31848 Da
Monoisotopic Mass: 8.9
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]+	339.32576	193.5
[M+Na]+	361.30770	200.0
[M+NH4]+	356.35230	198.2
[M+K]+	377.28164	192.6
[M-H]-	337.31120	191.4
[M+Na-2H]-	359.29315	192.3
[M]+	338.31793	193.5
[M]-	338.31903	193.5

Literature stripe

literature stripe

Patent stripe

patents stripe