CID 6114709

Geranyl laurate

Structural Information

Molecular Formula

C₂₂H₄₀O₂

SMILES

CCCCCCCCCCCC(=O)OC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-17-22(23)24-19-18-21(4)16-14-15-20(2)3/h15,18H,5-14,16-17,19H2,1-4H3/b21-18+

InChIKey

LNEUQAMNTXRCPI-DYTRJAOYSA-N

Compound name

[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 336.30283 Da
Monoisotopic Mass: 8.6
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]+	337.31011	195.1
[M+Na]+	359.29205	196.2
[M-H]-	335.29555	192.8
[M+NH4]+	354.33665	208.9
[M+K]+	375.26599	192.3
[M+H-H2O]+	319.30009	188.1
[M+HCOO]-	381.30103	211.8
[M+CH3COO]-	395.31668	216.9
[M+Na-2H]-	357.27750	189.9
[M]+	336.30228	201.1
[M]-	336.30338	201.1

Literature stripe

literature stripe

Patent stripe

patents stripe