CID 6437677

Geranyl undec-10-enylate

Structural Information

Molecular Formula

C₂₁H₃₆O₂

SMILES

CC(=CCC/C(=C/COC(=O)CCCCCCCCC=C)/C)C

InChI

InChI=1S/C21H36O2/c1-5-6-7-8-9-10-11-12-16-21(22)23-18-17-20(4)15-13-14-19(2)3/h5,14,17H,1,6-13,15-16,18H2,2-4H3/b20-17+

InChIKey

LUZKKLNTWSGPEE-LVZFUZTISA-N

Compound name

[(2E)-3,7-dimethylocta-2,6-dienyl] undec-10-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 320.27155 Da
Monoisotopic Mass: 7.6
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]+	321.278826	188.6
[M+Na]+	343.260768	190.4
[M-H]-	319.264274	186.6
[M+NH4]+	338.305373	203.0
[M+K]+	359.234708	186.2
[M+H-H2O]+	303.268810	181.9
[M+HCOO]-	365.269751	205.8
[M+CH3COO]-	379.285401	213.1
[M+Na-2H]-	341.246216	184.1
[M]+	320.27100142	193.6
[M]-	320.27209858	193.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe