CID 549645

Farnesyl-acetaldehyde

Structural Information

Molecular Formula

C₁₇H₂₈O

SMILES

CC(=CCCC(=CCCC(=CCCC=O)C)C)C

InChI

InChI=1S/C17H28O/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-18/h9-10,13-14H,5-8,11-12H2,1-4H3

InChIKey

IDHMAJKSCCNULC-UHFFFAOYSA-N

Compound name

5,9,13-trimethyltetradeca-4,8,12-trienal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 248.21402 Da
Monoisotopic Mass: 5.3
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]+	249.221296	167.0
[M+Na]+	271.203238	170.6
[M-H]-	247.206744	165.9
[M+NH4]+	266.247843	184.5
[M+K]+	287.177178	166.9
[M+H-H2O]+	231.211280	161.4
[M+HCOO]-	293.212221	185.4
[M+CH3COO]-	307.227871	199.3
[M+Na-2H]-	269.188686	164.7
[M]+	248.21347142	169.0
[M]-	248.21456858	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe