CID 6438182

Schembl449712

Structural Information

Molecular Formula

C₁₆H₂₈O₄

SMILES

CCCC(CCC)(C(=O)O)C(CCC)(/C=C/C)C(=O)O

InChI

InChI=1S/C16H28O4/c1-5-9-15(10-6-2,13(17)18)16(11-7-3,12-8-4)14(19)20/h5,9H,6-8,10-12H2,1-4H3,(H,17,18)(H,19,20)/b9-5+

InChIKey

CDQYPMBESFIYFO-WEVVVXLNSA-N

Compound name

2-[(E)-prop-1-enyl]-2,3,3-tripropylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 284.19876 Da
Monoisotopic Mass: 4.3
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]+	285.206036	171.4
[M+Na]+	307.187978	174.9
[M-H]-	283.191484	167.9
[M+NH4]+	302.232583	185.9
[M+K]+	323.161918	172.4
[M+H-H2O]+	267.196020	166.9
[M+HCOO]-	329.196961	185.5
[M+CH3COO]-	343.212611	199.0
[M+Na-2H]-	305.173426	171.9
[M]+	284.19821142	174.1
[M]-	284.19930858	174.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe