CID 89296260

Schembl14296529

Structural Information

Molecular Formula

C₂₀H₃₂O₂

SMILES

C/C(=C/CC/C(=C\CCC(=O)C)/C)/CC/C=C(/C)\CCC=O

InChI

InChI=1S/C20H32O2/c1-17(10-6-12-19(3)14-8-16-21)9-5-11-18(2)13-7-15-20(4)22/h9,12-13,16H,5-8,10-11,14-15H2,1-4H3/b17-9-,18-13-,19-12-

InChIKey

VEMIDANMYLCLBB-OTKPYNIXSA-N

Compound name

(4Z,8Z,12Z)-4,8,12-trimethyl-16-oxoheptadeca-4,8,12-trienal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2
Patents: 304.24023 Da
Monoisotopic Mass: 4.9
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]+	305.247506	182.0
[M+Na]+	327.229448	184.4
[M-H]-	303.232954	180.3
[M+NH4]+	322.274053	197.0
[M+K]+	343.203388	180.2
[M+H-H2O]+	287.237490	175.8
[M+HCOO]-	349.238431	198.8
[M+CH3COO]-	363.254081	210.1
[M+Na-2H]-	325.214896	176.9
[M]+	304.23968142	185.2
[M]-	304.24077858	185.2

Literature stripe

literature stripe

Patent stripe

patents stripe