CID 6365696

Geranyl caprylate

Structural Information

Molecular Formula

C₁₈H₃₂O₂

SMILES

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

InChI

InChI=1S/C18H32O2/c1-5-6-7-8-9-13-18(19)20-15-14-17(4)12-10-11-16(2)3/h11,14H,5-10,12-13,15H2,1-4H3/b17-14+

InChIKey

YYBMOGCOPQVSLQ-SAPNQHFASA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 288
Patents: 280.24023 Da
Monoisotopic Mass: 6.5
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]+	281.247506	176.8
[M+Na]+	303.229448	179.6
[M-H]-	279.232954	175.4
[M+NH4]+	298.274053	193.0
[M+K]+	319.203388	176.7
[M+H-H2O]+	263.237490	170.6
[M+HCOO]-	325.238431	194.9
[M+CH3COO]-	339.254081	205.0
[M+Na-2H]-	301.214896	173.8
[M]+	280.23968142	181.3
[M]-	280.24077858	181.3

Literature stripe

literature stripe

Patent stripe

patents stripe