CID 169366

31814-59-2

Structural Information

Molecular Formula

C₁₆H₃₂O₂

SMILES

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

InChI

InChI=1S/C16H32O2/c1-5-9-11-13(7-3)15(17)16(18)14(8-4)12-10-6-2/h13-15,17H,5-12H2,1-4H3

InChIKey

RCEAKQYSPGVKEX-UHFFFAOYSA-N

Compound name

5,8-diethyl-7-hydroxydodecan-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 256.24023 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]+	257.24751	171.3
[M+Na]+	279.22945	173.5
[M-H]-	255.23295	168.7
[M+NH4]+	274.27405	187.6
[M+K]+	295.20339	171.9
[M+H-H2O]+	239.23749	165.6
[M+HCOO]-	301.23843	187.0
[M+CH3COO]-	315.25408	201.0
[M+Na-2H]-	277.21490	167.5
[M]+	256.23968	174.1
[M]-	256.24078	174.1

Literature stripe

literature stripe

Patent stripe

patents stripe